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

C32H28N4O3 — CID 86281786

IUPAC2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc2ncccc2c1)C(=O)O
InChIInChI=1S/C32H28N4O3/c1-32(2,31(37)38)18-30-35-28-17-25(39-20-24-11-10-22-6-3-4-8-27(22)34-24)12-14-29(28)36(30)19-21-9-13-26-23(16-21)7-5-15-33-26/h3-17H,18-20H2,1-2H3,(H,37,38)
InChIKeyHZTJDTQLUDMCCY-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.41
Rot. Bonds8

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

2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid (PubChem CID 86281786) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid
PubChem CID86281786
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc2ncccc2c1)C(=O)O
InChIInChI=1S/C32H28N4O3/c1-32(2,31(37)38)18-30-35-28-17-25(39-20-24-11-10-22-6-3-4-8-27(22)34-24)12-14-29(28)36(30)19-21-9-13-26-23(16-21)7-5-15-33-26/h3-17H,18-20H2,1-2H3,(H,37,38)
InChIKeyHZTJDTQLUDMCCY-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 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid (CID 86281786) is 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc2ncccc2c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is HZTJDTQLUDMCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-32(2,31(37)38)18-30-35-28-17-25(39-20-24-11-10-22-6-3-4-8-27(22)34-24)12-14-29(28)36(30)19-21-9-13-26-23(16-21)7-5-15-33-26/h3-17H,18-20H2,1-2H3,(H,37,38).
What are the key properties of 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid?
2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic 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 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-(quinolin-6-ylmethyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 86281786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).