1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid

C27H26N4O3 — CID 23515730

IUPAC1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCc3ccncc3)cc1)n2C1CCCC1
InChIInChI=1S/C27H26N4O3/c32-26(29-16-13-18-11-14-28-15-12-18)20-7-5-19(6-8-20)25-30-23-17-21(27(33)34)9-10-24(23)31(25)22-3-1-2-4-22/h5-12,14-15,17,22H,1-4,13,16H2,(H,29,32)(H,33,34)
InChIKeyOPXCFCMUNCGGGC-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.88
Rot. Bonds7

About 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid

1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515730) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515730
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCc3ccncc3)cc1)n2C1CCCC1
InChIInChI=1S/C27H26N4O3/c32-26(29-16-13-18-11-14-28-15-12-18)20-7-5-19(6-8-20)25-30-23-17-21(27(33)34)9-10-24(23)31(25)22-3-1-2-4-22/h5-12,14-15,17,22H,1-4,13,16H2,(H,29,32)(H,33,34)
InChIKeyOPXCFCMUNCGGGC-UHFFFAOYSA-N
XLogP4.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid (CID 23515730) is 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCc3ccncc3)cc1)n2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is OPXCFCMUNCGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-26(29-16-13-18-11-14-28-15-12-18)20-7-5-19(6-8-20)25-30-23-17-21(27(33)34)9-10-24(23)31(25)22-3-1-2-4-22/h5-12,14-15,17,22H,1-4,13,16H2,(H,29,32)(H,33,34).
What are the key properties of 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid?
1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).