3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

C32H28N4O3 — CID 90414837

IUPAC3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C32H28N4O3/c1-32(2,31(37)38)17-30-35-28-16-26(39-20-25-10-9-22-5-3-4-6-27(22)34-25)11-12-29(28)36(30)19-21-7-8-24-18-33-14-13-23(24)15-21/h3-16,18H,17,19-20H2,1-2H3,(H,37,38)
InChIKeyUAKKWVNCOMZQBF-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.41
Rot. Bonds8

About 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 90414837) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID90414837
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C32H28N4O3/c1-32(2,31(37)38)17-30-35-28-16-26(39-20-25-10-9-22-5-3-4-6-27(22)34-25)11-12-29(28)36(30)19-21-7-8-24-18-33-14-13-23(24)15-21/h3-16,18H,17,19-20H2,1-2H3,(H,37,38)
InChIKeyUAKKWVNCOMZQBF-UHFFFAOYSA-N
XLogP6.41
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (CID 90414837) is 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc2cnccc2c1)C(=O)O.
What is the InChIKey of 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is UAKKWVNCOMZQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-32(2,31(37)38)17-30-35-28-16-26(39-20-25-10-9-22-5-3-4-6-27(22)34-25)11-12-29(28)36(30)19-21-7-8-24-18-33-14-13-23(24)15-21/h3-16,18H,17,19-20H2,1-2H3,(H,37,38).
What are the key properties of 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 516.60 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(isoquinolin-6-ylmethyl)-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 90414837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).