1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid

C30H27N3O2 — CID 5276020

IUPAC1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESCc1cc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc2ccc(-c3ccccc3)nc12
InChIInChI=1S/C30H27N3O2/c1-19-16-23(17-21-12-14-25(31-28(19)21)20-8-4-2-5-9-20)29-32-26-18-22(30(34)35)13-15-27(26)33(29)24-10-6-3-7-11-24/h2,4-5,8-9,12-18,24H,3,6-7,10-11H2,1H3,(H,34,35)
InChIKeyZHGMJGQQHROZEQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP7.43
Rot. Bonds4

About 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid

1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 5276020) has the molecular formula C30H27N3O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
PubChem CID5276020
Molecular FormulaC30H27N3O2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC Name1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESCc1cc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc2ccc(-c3ccccc3)nc12
InChIInChI=1S/C30H27N3O2/c1-19-16-23(17-21-12-14-25(31-28(19)21)20-8-4-2-5-9-20)29-32-26-18-22(30(34)35)13-15-27(26)33(29)24-10-6-3-7-11-24/h2,4-5,8-9,12-18,24H,3,6-7,10-11H2,1H3,(H,34,35)
InChIKeyZHGMJGQQHROZEQ-UHFFFAOYSA-N
XLogP7.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid (CID 5276020) is 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid is Cc1cc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc2ccc(-c3ccccc3)nc12.
What is the InChIKey of 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is ZHGMJGQQHROZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2/c1-19-16-23(17-21-12-14-25(31-28(19)21)20-8-4-2-5-9-20)29-32-26-18-22(30(34)35)13-15-27(26)33(29)24-10-6-3-7-11-24/h2,4-5,8-9,12-18,24H,3,6-7,10-11H2,1H3,(H,34,35).
What are the key properties of 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 461.57 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).