3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide

C32H38N4O4 — CID 24962317

IUPAC3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide
SMILESCCCCCCCNC(=O)n1c(=O)n(-c2ccc(-c3ccc(OC)c(OC4CCCC4)c3)cn2)c2ccccc21
InChIInChI=1S/C32H38N4O4/c1-3-4-5-6-11-20-33-31(37)36-27-15-10-9-14-26(27)35(32(36)38)30-19-17-24(22-34-30)23-16-18-28(39-2)29(21-23)40-25-12-7-8-13-25/h9-10,14-19,21-22,25H,3-8,11-13,20H2,1-2H3,(H,33,37)
InChIKeyDPZKOGLRCASWMN-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.71
Rot. Bonds11

About 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide

3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide (PubChem CID 24962317) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound Name3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide
PubChem CID24962317
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide
SMILESCCCCCCCNC(=O)n1c(=O)n(-c2ccc(-c3ccc(OC)c(OC4CCCC4)c3)cn2)c2ccccc21
InChIInChI=1S/C32H38N4O4/c1-3-4-5-6-11-20-33-31(37)36-27-15-10-9-14-26(27)35(32(36)38)30-19-17-24(22-34-30)23-16-18-28(39-2)29(21-23)40-25-12-7-8-13-25/h9-10,14-19,21-22,25H,3-8,11-13,20H2,1-2H3,(H,33,37)
InChIKeyDPZKOGLRCASWMN-UHFFFAOYSA-N
XLogP6.71
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide (CID 24962317) is 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide is CCCCCCCNC(=O)n1c(=O)n(-c2ccc(-c3ccc(OC)c(OC4CCCC4)c3)cn2)c2ccccc21.
What is the InChIKey of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide?
The InChIKey is DPZKOGLRCASWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-3-4-5-6-11-20-33-31(37)36-27-15-10-9-14-26(27)35(32(36)38)30-19-17-24(22-34-30)23-16-18-28(39-2)29(21-23)40-25-12-7-8-13-25/h9-10,14-19,21-22,25H,3-8,11-13,20H2,1-2H3,(H,33,37).
What are the key properties of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide?
3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 24962317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).