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

C25H23N3O3 — CID 15956743

IUPAC1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccncc3)cc1)n2C1CCCC1
InChIInChI=1S/C25H23N3O3/c29-25(30)19-7-10-23-22(15-19)27-24(28(23)20-3-1-2-4-20)18-5-8-21(9-6-18)31-16-17-11-13-26-14-12-17/h5-15,20H,1-4,16H2,(H,29,30)
InChIKeyKRXUXBXQLBDZGM-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.49
Rot. Bonds6

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

1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 15956743) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid
PubChem CID15956743
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccncc3)cc1)n2C1CCCC1
InChIInChI=1S/C25H23N3O3/c29-25(30)19-7-10-23-22(15-19)27-24(28(23)20-3-1-2-4-20)18-5-8-21(9-6-18)31-16-17-11-13-26-14-12-17/h5-15,20H,1-4,16H2,(H,29,30)
InChIKeyKRXUXBXQLBDZGM-UHFFFAOYSA-N
XLogP5.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid (CID 15956743) is 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccncc3)cc1)n2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is KRXUXBXQLBDZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-25(30)19-7-10-23-22(15-19)27-24(28(23)20-3-1-2-4-20)18-5-8-21(9-6-18)31-16-17-11-13-26-14-12-17/h5-15,20H,1-4,16H2,(H,29,30).
What are the key properties of 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid?
1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 15956743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).