6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

C46H34Cl2N6O4 — CID 140534302

IUPAC6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESNC(=O)c1c(C(=O)O)c(-c2ccc3ncccc3c2)c2nc(-c3ccc4nc(C(=O)Nc5ccc(Cl)cc5)ccc4c3)n(C3CCCCC3)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C46H34Cl2N6O4/c47-30-13-8-25(9-14-30)38-39(43(49)55)40(46(57)58)37(28-11-19-34-26(23-28)5-4-22-50-34)41-42(38)54(33-6-2-1-3-7-33)44(53-41)29-12-20-35-27(24-29)10-21-36(52-35)45(56)51-32-17-15-31(48)16-18-32/h4-5,8-24,33H,1-3,6-7H2,(H2,49,55)(H,51,56)(H,57,58)
InChIKeyVYIZXVATTDRJAE-UHFFFAOYSA-N
MW805.72 g/mol
LogP11.00
Rot. Bonds8

About 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (PubChem CID 140534302) has the molecular formula C46H34Cl2N6O4 and a molecular weight of 805.72 g/mol. Its IUPAC name is 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
PubChem CID140534302
Molecular FormulaC46H34Cl2N6O4
Molecular Weight805.72 g/mol
Exact Mass804.20
IUPAC Name6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESNC(=O)c1c(C(=O)O)c(-c2ccc3ncccc3c2)c2nc(-c3ccc4nc(C(=O)Nc5ccc(Cl)cc5)ccc4c3)n(C3CCCCC3)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C46H34Cl2N6O4/c47-30-13-8-25(9-14-30)38-39(43(49)55)40(46(57)58)37(28-11-19-34-26(23-28)5-4-22-50-34)41-42(38)54(33-6-2-1-3-7-33)44(53-41)29-12-20-35-27(24-29)10-21-36(52-35)45(56)51-32-17-15-31(48)16-18-32/h4-5,8-24,33H,1-3,6-7H2,(H2,49,55)(H,51,56)(H,57,58)
InChIKeyVYIZXVATTDRJAE-UHFFFAOYSA-N
XLogP11.00
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.72
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276128
6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
CID 140534123
6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
CID 140534262
2,3-dichloro-6-methyl-5-quinolin-6-ylpyridine-4-carboxamide
CID 121470633
1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515501
N-(4-methylphenyl)-1,5-naphthyridine-2-carboxamide
CID 70972115
8-(4-chlorophenyl)-6-methylquinoline-7-carboxylic acid
CID 150999301
2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11181341
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
1-cyclohexyl-2-(2,3-diphenylquinoxalin-6-yl)-4-quinoxalin-6-ylbenzimidazole-5-carboxylic acid
CID 140534147
6-morpholin-4-yl-N-quinolin-6-ylpyrimidine-4-carboxamide
CID 91816462
5-(4-chlorophenyl)-N-quinolin-6-ylfuran-2-carboxamide;hydrochloride
CID 24776664

Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (CID 140534302) is 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is NC(=O)c1c(C(=O)O)c(-c2ccc3ncccc3c2)c2nc(-c3ccc4nc(C(=O)Nc5ccc(Cl)cc5)ccc4c3)n(C3CCCCC3)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The InChIKey is VYIZXVATTDRJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34Cl2N6O4/c47-30-13-8-25(9-14-30)38-39(43(49)55)40(46(57)58)37(28-11-19-34-26(23-28)5-4-22-50-34)41-42(38)54(33-6-2-1-3-7-33)44(53-41)29-12-20-35-27(24-29)10-21-36(52-35)45(56)51-32-17-15-31(48)16-18-32/h4-5,8-24,33H,1-3,6-7H2,(H2,49,55)(H,51,56)(H,57,58).
What are the key properties of 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid has a molecular weight of 805.72 g/mol, XLogP of 11.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 140534302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).