2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C30H25N3O4 — CID 5276032

IUPAC2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc5c(c4)OCO5)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C30H25N3O4/c34-30(35)21-8-12-26-25(15-21)32-29(33(26)22-4-2-1-3-5-22)20-7-11-23-18(14-20)6-10-24(31-23)19-9-13-27-28(16-19)37-17-36-27/h6-16,22H,1-5,17H2,(H,34,35)
InChIKeyVYGIKOWEPDJLBU-UHFFFAOYSA-N
MW491.55 g/mol
LogP6.85
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276032) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276032
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc5c(c4)OCO5)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C30H25N3O4/c34-30(35)21-8-12-26-25(15-21)32-29(33(26)22-4-2-1-3-5-22)20-7-11-23-18(14-20)6-10-24(31-23)19-9-13-27-28(16-19)37-17-36-27/h6-16,22H,1-5,17H2,(H,34,35)
InChIKeyVYGIKOWEPDJLBU-UHFFFAOYSA-N
XLogP6.85
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276032) is 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc5c(c4)OCO5)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is VYGIKOWEPDJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c34-30(35)21-8-12-26-25(15-21)32-29(33(26)22-4-2-1-3-5-22)20-7-11-23-18(14-20)6-10-24(31-23)19-9-13-27-28(16-19)37-17-36-27/h6-16,22H,1-5,17H2,(H,34,35).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).