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

C28H24N4O2 — CID 5275981

IUPAC1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccnc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C28H24N4O2/c33-28(34)20-10-13-26-25(16-20)31-27(32(26)22-6-2-1-3-7-22)19-9-12-23-18(15-19)8-11-24(30-23)21-5-4-14-29-17-21/h4-5,8-17,22H,1-3,6-7H2,(H,33,34)
InChIKeyAVLVLGZBTZKDNH-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.52
Rot. Bonds4

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

1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 5275981) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
PubChem CID5275981
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccnc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C28H24N4O2/c33-28(34)20-10-13-26-25(16-20)31-27(32(26)22-6-2-1-3-7-22)19-9-12-23-18(15-19)8-11-24(30-23)21-5-4-14-29-17-21/h4-5,8-17,22H,1-3,6-7H2,(H,33,34)
InChIKeyAVLVLGZBTZKDNH-UHFFFAOYSA-N
XLogP6.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (CID 5275981) is 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccnc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is AVLVLGZBTZKDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c33-28(34)20-10-13-26-25(16-20)31-27(32(26)22-6-2-1-3-7-22)19-9-12-23-18(15-19)8-11-24(30-23)21-5-4-14-29-17-21/h4-5,8-17,22H,1-3,6-7H2,(H,33,34).
What are the key properties of 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 448.53 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-pyridin-3-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).