1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid

C32H26N4O2 — CID 5276043

IUPAC1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccnc5ccccc45)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C32H26N4O2/c37-32(38)22-12-15-30-29(19-22)35-31(36(30)23-6-2-1-3-7-23)21-11-13-26-20(18-21)10-14-28(34-26)25-16-17-33-27-9-5-4-8-24(25)27/h4-5,8-19,23H,1-3,6-7H2,(H,37,38)
InChIKeyHDKASMBWNPGDLQ-UHFFFAOYSA-N
MW498.59 g/mol
LogP7.67
Rot. Bonds4

About 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid

1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 5276043) has the molecular formula C32H26N4O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
PubChem CID5276043
Molecular FormulaC32H26N4O2
Molecular Weight498.59 g/mol
Exact Mass498.21
IUPAC Name1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccnc5ccccc45)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C32H26N4O2/c37-32(38)22-12-15-30-29(19-22)35-31(36(30)23-6-2-1-3-7-23)21-11-13-26-20(18-21)10-14-28(34-26)25-16-17-33-27-9-5-4-8-24(25)27/h4-5,8-19,23H,1-3,6-7H2,(H,37,38)
InChIKeyHDKASMBWNPGDLQ-UHFFFAOYSA-N
XLogP7.67
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.67
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-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (CID 5276043) is 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccnc5ccccc45)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is HDKASMBWNPGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2/c37-32(38)22-12-15-30-29(19-22)35-31(36(30)23-6-2-1-3-7-23)21-11-13-26-20(18-21)10-14-28(34-26)25-16-17-33-27-9-5-4-8-24(25)27/h4-5,8-19,23H,1-3,6-7H2,(H,37,38).
What are the key properties of 1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(2-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of 7.67, 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-quinolin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).