ChemFOnt: Showing chemical card for 4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid (CFc000231076)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:09 UTC

Chemfont ID

CFc000231076

Molecule Identification

Common Name

4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid

Definition

4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid, also known as DMP 811, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylate	Generator
4-Ethyl-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate	HMDB
DMP 811	HMDB

Chemical Formula

C₂₃H₂₄N₆O₂

Average Molecular Weight

416.485

Monoisotopic Molecular Weight

416.196074037

IUPAC Name

4-ethyl-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid

Traditional Name

5-ethyl-2-propyl-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}imidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC1=NC(CC)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O

InChI Identifier

InChI=1S/C23H24N6O2/c1-3-7-20-24-19(4-2)21(23(30)31)29(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-25-27-28-26-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,30,31)(H,25,26,27,28)

InChI Key

OFYWYKMCRWMPPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenyltetrazole
1,2,4,5-tetrasubstituted imidazole
Imidazole-4-carbonyl group
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrazole
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
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	0.0081 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.11	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.04 m³·mol⁻¹	ChemAxon
Polarizability	44.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0251544

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081289

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid (CFc000231076)

MOL for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

3D MOL for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

3D SDF for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

3D-SDF for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

PDB for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

3D PDB for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

SMILES for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

INCHI for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

Structure for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)

3D Structure for CFc000231076 (4-Ethyl-2-propyl-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylimidazole-5-carboxylic acid)