5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid

C50H38N6O3 — CID 140534261

IUPAC5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid
SMILESO=C(Nc1cc(C(=O)O)c(-c2ccc3ncccc3c2)nc1-c1ccccc1)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C50H38N6O3/c57-49(54-44-30-39(50(58)59)46(55-47(44)32-13-6-2-7-14-32)35-19-22-40-33(27-35)15-10-26-51-40)37-21-25-45-43(29-37)53-48(56(45)38-16-8-3-9-17-38)36-20-24-42-34(28-36)18-23-41(52-42)31-11-4-1-5-12-31/h1-2,4-7,10-15,18-30,38H,3,8-9,16-17H2,(H,54,57)(H,58,59)
InChIKeyBHAZKKDUPUVFPW-UHFFFAOYSA-N
MW770.89 g/mol
LogP11.65
Rot. Bonds8

About 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid

5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid (PubChem CID 140534261) has the molecular formula C50H38N6O3 and a molecular weight of 770.89 g/mol. Its IUPAC name is 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid
PubChem CID140534261
Molecular FormulaC50H38N6O3
Molecular Weight770.89 g/mol
Exact Mass770.30
IUPAC Name5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid
SMILESO=C(Nc1cc(C(=O)O)c(-c2ccc3ncccc3c2)nc1-c1ccccc1)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C50H38N6O3/c57-49(54-44-30-39(50(58)59)46(55-47(44)32-13-6-2-7-14-32)35-19-22-40-33(27-35)15-10-26-51-40)37-21-25-45-43(29-37)53-48(56(45)38-16-8-3-9-17-38)36-20-24-42-34(28-36)18-23-41(52-42)31-11-4-1-5-12-31/h1-2,4-7,10-15,18-30,38H,3,8-9,16-17H2,(H,54,57)(H,58,59)
InChIKeyBHAZKKDUPUVFPW-UHFFFAOYSA-N
XLogP11.65
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053315
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
2-[4-[(4-Methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053323
2-[4-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511490
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757
2-[4-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515239
2-[5-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515727
2-[4-[[6-(Benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515802
2-[4-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519343
2-[5-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155524875
2-[4-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525241
2-[4-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525343

Frequently Asked Questions

What is the IUPAC name of 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid?
The IUPAC name of 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid (CID 140534261) is 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid is O=C(Nc1cc(C(=O)O)c(-c2ccc3ncccc3c2)nc1-c1ccccc1)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid?
The InChIKey is BHAZKKDUPUVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N6O3/c57-49(54-44-30-39(50(58)59)46(55-47(44)32-13-6-2-7-14-32)35-19-22-40-33(27-35)15-10-26-51-40)37-21-25-45-43(29-37)53-48(56(45)38-16-8-3-9-17-38)36-20-24-42-34(28-36)18-23-41(52-42)31-11-4-1-5-12-31/h1-2,4-7,10-15,18-30,38H,3,8-9,16-17H2,(H,54,57)(H,58,59).
What are the key properties of 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid?
5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid has a molecular weight of 770.89 g/mol, XLogP of 11.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 140534261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).