ChemFOnt: Showing chemical card for 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester (CFc000239427)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:29 UTC

Chemfont ID

CFc000239427

Molecule Identification

Common Name

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester

Definition

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester, also known as 1,4-dihydro-2-(imidazol-1-yl-methyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid 3-ethyl 5-methyl diester or 3-ethyl 5-methyl 2-[(1H-imidazol-1-yl)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid, belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Pyridinedicarboxylate, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester	Generator
3-Ethyl 5-methyl 2-[(1H-imidazol-1-yl)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	HMDB
1,4-Dihydro-2-(imidazol-1-yl-methyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid 3-ethyl 5-methyl diester	HMDB

Chemical Formula

C₂₁H₂₂N₄O₆

Average Molecular Weight

426.429

Monoisotopic Molecular Weight

426.153934444

IUPAC Name

3-ethyl 5-methyl 2-[(1H-imidazol-1-yl)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-ethyl 5-methyl 2-(imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(CN2C=CN=C2)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC

InChI Identifier

InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3

InChI Key

BFLKGKGRZKABHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Nitrobenzene
Dihydropyridinecarboxylic acid derivative
Nitroaromatic compound
Imidazolyl carboxylic acid derivative
Benzenoid
N-substituted imidazole
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Imidazole
Azole
Organic nitro compound
C-nitro compound
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxoazanium
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	2.87	ALOGPS
logP	1.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.27	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.1 m³·mol⁻¹	ChemAxon
Polarizability	42.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0259911

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128375

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester (CFc000239427)

MOL for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D MOL for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D SDF for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D-SDF for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

PDB for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D PDB for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

SMILES for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

INCHI for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

Structure for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D Structure for CFc000239427 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)