3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C29H31N3O3 — CID 11583614

IUPAC3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C29H31N3O3/c1-17-5-2-3-8-23(17)26-31-24(16-29-13-18-9-19(14-29)11-20(10-18)15-29)25(32-26)27(33)30-22-7-4-6-21(12-22)28(34)35/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyRXFQZLXGIXTYMP-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.09
Rot. Bonds6

About 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11583614) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11583614
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C29H31N3O3/c1-17-5-2-3-8-23(17)26-31-24(16-29-13-18-9-19(14-29)11-20(10-18)15-29)25(32-26)27(33)30-22-7-4-6-21(12-22)28(34)35/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyRXFQZLXGIXTYMP-UHFFFAOYSA-N
XLogP6.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11583614) is 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is RXFQZLXGIXTYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-17-5-2-3-8-23(17)26-31-24(16-29-13-18-9-19(14-29)11-20(10-18)15-29)25(32-26)27(33)30-22-7-4-6-21(12-22)28(34)35/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11583614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).