1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid

C29H25N3O2 — CID 5275975

IUPAC1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C29H25N3O2/c33-29(34)21-12-14-27-26(17-21)31-28(32(27)24-9-5-2-6-10-24)20-11-13-25-22(15-20)16-23(18-30-25)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24H,2,5-6,9-10H2,(H,33,34)
InChIKeyXMXHJRXCXZFBAK-UHFFFAOYSA-N
MW447.54 g/mol
LogP7.12
Rot. Bonds4

About 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid

1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 5275975) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
PubChem CID5275975
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C29H25N3O2/c33-29(34)21-12-14-27-26(17-21)31-28(32(27)24-9-5-2-6-10-24)20-11-13-25-22(15-20)16-23(18-30-25)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24H,2,5-6,9-10H2,(H,33,34)
InChIKeyXMXHJRXCXZFBAK-UHFFFAOYSA-N
XLogP7.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid (CID 5275975) is 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)cc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is XMXHJRXCXZFBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c33-29(34)21-12-14-27-26(17-21)31-28(32(27)24-9-5-2-6-10-24)20-11-13-25-22(15-20)16-23(18-30-25)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24H,2,5-6,9-10H2,(H,33,34).
What are the key properties of 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).