1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

C36H34N4O4 — CID 90416812

About 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 90416812) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 90416812
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: Cc1noc(C)c1-c1cccc(Cn2c(CC3(C(=O)O)CCCC3)nc3cc(OCc4ccc5ccccc5n4)ccc32)c1
• InChI: InChI=1S/C36H34N4O4/c1-23-34(24(2)44-39-23)27-10-7-8-25(18-27)21-40-32-15-14-29(43-22-28-13-12-26-9-3-4-11-30(26)37-28)19-31(32)38-33(40)20-36(35(41)42)16-5-6-17-36/h3-4,7-15,18-19H,5-6,16-17,20-22H2,1-2H3,(H,41,42)
• InChIKey: VSWQQBBJYSVJBW-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (CID 90416812) is 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is Cc1noc(C)c1-c1cccc(Cn2c(CC3(C(=O)O)CCCC3)nc3cc(OCc4ccc5ccccc5n4)ccc32)c1.

What is the InChIKey of 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is VSWQQBBJYSVJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-23-34(24(2)44-39-23)27-10-7-8-25(18-27)21-40-32-15-14-29(43-22-28-13-12-26-9-3-4-11-30(26)37-28)19-31(32)38-33(40)20-36(35(41)42)16-5-6-17-36/h3-4,7-15,18-19H,5-6,16-17,20-22H2,1-2H3,(H,41,42).

What are the key properties of 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?

1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 586.69 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90416812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).