1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C37H32N4O3 — CID 5275988

IUPAC1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H32N4O3/c1-38-36(42)26-12-16-29(23-8-4-2-5-9-23)30(21-26)32-18-13-24-20-25(14-17-31(24)39-32)35-40-33-22-27(37(43)44)15-19-34(33)41(35)28-10-6-3-7-11-28/h2,4-5,8-9,12-22,28H,3,6-7,10-11H2,1H3,(H,38,42)(H,43,44)
InChIKeyYUOTYCJWMXSSNA-UHFFFAOYSA-N
MW580.69 g/mol
LogP8.15
Rot. Bonds6

About 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5275988) has the molecular formula C37H32N4O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5275988
Molecular FormulaC37H32N4O3
Molecular Weight580.69 g/mol
Exact Mass580.25
IUPAC Name1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H32N4O3/c1-38-36(42)26-12-16-29(23-8-4-2-5-9-23)30(21-26)32-18-13-24-20-25(14-17-31(24)39-32)35-40-33-22-27(37(43)44)15-19-34(33)41(35)28-10-6-3-7-11-28/h2,4-5,8-9,12-22,28H,3,6-7,10-11H2,1H3,(H,38,42)(H,43,44)
InChIKeyYUOTYCJWMXSSNA-UHFFFAOYSA-N
XLogP8.15
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5275988) is 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is CNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is YUOTYCJWMXSSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O3/c1-38-36(42)26-12-16-29(23-8-4-2-5-9-23)30(21-26)32-18-13-24-20-25(14-17-31(24)39-32)35-40-33-22-27(37(43)44)15-19-34(33)41(35)28-10-6-3-7-11-28/h2,4-5,8-9,12-22,28H,3,6-7,10-11H2,1H3,(H,38,42)(H,43,44).
What are the key properties of 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 580.69 g/mol, XLogP of 8.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).