ChemFOnt: Showing chemical card for 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester (CFc000226692)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:09 UTC

Chemfont ID

CFc000226692

Molecule Identification

Common Name

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester

Definition

3,5-diethoxycarbonyl-1,4-dihydrocollidine, also known as dicarbethoxydihydrocollidine or DDC, 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-diethoxycarbonyl-1,4-dihydrocollidine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Bis(ethoxycarbonyl)-1,4-dihydrocollidine	ChEBI
DDC	ChEBI
Dicarbethoxydihydrocollidine	ChEBI
3,5-Dicarbethoxy-1,4-dihydrocollidine	MeSH
3,5-Diethoxycarbonyl-1,4-dihydro-2,4,6-trimethylpyridine	MeSH
Diethoxycarbonyldihydrocollidine	MeSH
3,5-Pyridinedicarboxylate, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester	Generator

Chemical Formula

C₁₄H₂₁NO₄

Average Molecular Weight

267.325

Monoisotopic Molecular Weight

267.14705816

IUPAC Name

3,5-diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3,5-diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCC

InChI Identifier

InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3

InChI Key

CDVAIHNNWWJFJW-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

Dihydropyridinecarboxylic acid derivative
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

ethyl ester (CHEBI:83605 )
dihydropyridine (CHEBI:83605 )

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	1.07 g/L	ALOGPS
logP	2.66	ALOGPS
logP	1.46	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.24 m³·mol⁻¹	ChemAxon
Polarizability	29.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247156

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12446

PDB ID

Not Available

ChEBI ID

83605

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester (CFc000226692)

MOL for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

3D MOL for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

3D SDF for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

3D-SDF for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

PDB for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

3D PDB for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

SMILES for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

INCHI for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

Structure for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)

3D Structure for CFc000226692 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester)