1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid

C30H26N4O3 — CID 23515620

IUPAC1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3cccc4cnccc34)cc1)n2C1CCCCC1
InChIInChI=1S/C30H26N4O3/c35-29(33-25-8-4-5-22-18-31-16-15-24(22)25)20-11-9-19(10-12-20)28-32-26-17-21(30(36)37)13-14-27(26)34(28)23-6-2-1-3-7-23/h4-5,8-18,23H,1-3,6-7H2,(H,33,35)(H,36,37)
InChIKeyLRWUDLUHXMIYLT-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.71
Rot. Bonds5

About 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515620) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515620
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3cccc4cnccc34)cc1)n2C1CCCCC1
InChIInChI=1S/C30H26N4O3/c35-29(33-25-8-4-5-22-18-31-16-15-24(22)25)20-11-9-19(10-12-20)28-32-26-17-21(30(36)37)13-14-27(26)34(28)23-6-2-1-3-7-23/h4-5,8-18,23H,1-3,6-7H2,(H,33,35)(H,36,37)
InChIKeyLRWUDLUHXMIYLT-UHFFFAOYSA-N
XLogP6.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid (CID 23515620) is 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3cccc4cnccc34)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is LRWUDLUHXMIYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c35-29(33-25-8-4-5-22-18-31-16-15-24(22)25)20-11-9-19(10-12-20)28-32-26-17-21(30(36)37)13-14-27(26)34(28)23-6-2-1-3-7-23/h4-5,8-18,23H,1-3,6-7H2,(H,33,35)(H,36,37).
What are the key properties of 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 490.56 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).