3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

C36H32N4O4 — CID 90414248

IUPAC3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2cccc(C(N)=O)c2)cc1)C(=O)O
InChIInChI=1S/C36H32N4O4/c1-36(2,35(42)43)20-33-39-31-19-29(44-22-28-15-14-25-6-3-4-9-30(25)38-28)16-17-32(31)40(33)21-23-10-12-24(13-11-23)26-7-5-8-27(18-26)34(37)41/h3-19H,20-22H2,1-2H3,(H2,37,41)(H,42,43)
InChIKeyMHZBJEFYGXRCES-UHFFFAOYSA-N
MW584.68 g/mol
LogP6.63
Rot. Bonds10

About 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 90414248) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID90414248
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Name3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2cccc(C(N)=O)c2)cc1)C(=O)O
InChIInChI=1S/C36H32N4O4/c1-36(2,35(42)43)20-33-39-31-19-29(44-22-28-15-14-25-6-3-4-9-30(25)38-28)16-17-32(31)40(33)21-23-10-12-24(13-11-23)26-7-5-8-27(18-26)34(37)41/h3-19H,20-22H2,1-2H3,(H2,37,41)(H,42,43)
InChIKeyMHZBJEFYGXRCES-UHFFFAOYSA-N
XLogP6.63
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic 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 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (CID 90414248) is 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2cccc(C(N)=O)c2)cc1)C(=O)O.
What is the InChIKey of 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is MHZBJEFYGXRCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-36(2,35(42)43)20-33-39-31-19-29(44-22-28-15-14-25-6-3-4-9-30(25)38-28)16-17-32(31)40(33)21-23-10-12-24(13-11-23)26-7-5-8-27(18-26)34(37)41/h3-19H,20-22H2,1-2H3,(H2,37,41)(H,42,43).
What are the key properties of 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 584.68 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(3-carbamoylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 90414248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).