1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid

C28H28N6O5 — CID 23515497

IUPAC1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)c1)n2C1CCCCC1
InChIInChI=1S/C28H28N6O5/c35-27(30-14-13-29-25-12-10-22(17-31-25)34(38)39)19-6-4-5-18(15-19)26-32-23-16-20(28(36)37)9-11-24(23)33(26)21-7-2-1-3-8-21/h4-6,9-12,15-17,21H,1-3,7-8,13-14H2,(H,29,31)(H,30,35)(H,36,37)
InChIKeyUNYXQEHFZBJXOH-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.05
Rot. Bonds9

About 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515497) has the molecular formula C28H28N6O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515497
Molecular FormulaC28H28N6O5
Molecular Weight528.57 g/mol
Exact Mass528.21
IUPAC Name1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)c1)n2C1CCCCC1
InChIInChI=1S/C28H28N6O5/c35-27(30-14-13-29-25-12-10-22(17-31-25)34(38)39)19-6-4-5-18(15-19)26-32-23-16-20(28(36)37)9-11-24(23)33(26)21-7-2-1-3-8-21/h4-6,9-12,15-17,21H,1-3,7-8,13-14H2,(H,29,31)(H,30,35)(H,36,37)
InChIKeyUNYXQEHFZBJXOH-UHFFFAOYSA-N
XLogP5.05
TPSA152.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515497) is 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is UNYXQEHFZBJXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5/c35-27(30-14-13-29-25-12-10-22(17-31-25)34(38)39)19-6-4-5-18(15-19)26-32-23-16-20(28(36)37)9-11-24(23)33(26)21-7-2-1-3-8-21/h4-6,9-12,15-17,21H,1-3,7-8,13-14H2,(H,29,31)(H,30,35)(H,36,37).
What are the key properties of 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).