1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid

C29H25N3O2 — CID 5275977

IUPAC1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carboxylic acid
SMILESC1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=NC=C(C=C5C=C4)C6=CC=CC=C6
InChIInChI=1S/C29H25N3O2/c33-29(34)22-13-14-27-26(17-22)31-28(32(27)24-9-5-2-6-10-24)21-12-11-20-15-23(18-30-25(20)16-21)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24H,2,5-6,9-10H2,(H,33,34)
InChIKeyOFKYLJUCSZOGCA-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.20
Rot. Bonds4

About 1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid

1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid (PubChem CID 5275977) has the molecular formula C29H25N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid
PubChem CID5275977
Molecular FormulaC29H25N3O2
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carboxylic acid
SMILESC1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=NC=C(C=C5C=C4)C6=CC=CC=C6
InChIInChI=1S/C29H25N3O2/c33-29(34)22-13-14-27-26(17-22)31-28(32(27)24-9-5-2-6-10-24)21-12-11-20-15-23(18-30-25(20)16-21)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24H,2,5-6,9-10H2,(H,33,34)
InChIKeyOFKYLJUCSZOGCA-UHFFFAOYSA-N
XLogP6.20
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity703

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.20
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-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid (CID 5275977) is 1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid is C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=NC=C(C=C5C=C4)C6=CC=CC=C6.
What is the InChIKey of 1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid?
The InChIKey is OFKYLJUCSZOGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c33-29(34)22-13-14-27-26(17-22)31-28(32(27)24-9-5-2-6-10-24)21-12-11-20-15-23(18-30-25(20)16-21)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-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid?
1-Cyclohexyl-2-(3-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid has a molecular weight of 447.50 g/mol, XLogP of 6.20, 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-phenyl-7-quinolyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).