1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C33H27N3O3 — CID 5276079

IUPAC1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4c(O)ccc5ccccc45)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H27N3O3/c37-30-17-13-20-6-4-5-9-25(20)31(30)27-15-10-21-18-22(11-14-26(21)34-27)32-35-28-19-23(33(38)39)12-16-29(28)36(32)24-7-2-1-3-8-24/h4-6,9-19,24,37H,1-3,7-8H2,(H,38,39)
InChIKeyHHBMIXIRBSLWRT-UHFFFAOYSA-N
MW513.60 g/mol
LogP7.98
Rot. Bonds4

About 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276079) has the molecular formula C33H27N3O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276079
Molecular FormulaC33H27N3O3
Molecular Weight513.60 g/mol
Exact Mass513.21
IUPAC Name1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4c(O)ccc5ccccc45)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H27N3O3/c37-30-17-13-20-6-4-5-9-25(20)31(30)27-15-10-21-18-22(11-14-26(21)34-27)32-35-28-19-23(33(38)39)12-16-29(28)36(32)24-7-2-1-3-8-24/h4-6,9-19,24,37H,1-3,7-8H2,(H,38,39)
InChIKeyHHBMIXIRBSLWRT-UHFFFAOYSA-N
XLogP7.98
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276079) is 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4c(O)ccc5ccccc45)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is HHBMIXIRBSLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O3/c37-30-17-13-20-6-4-5-9-25(20)31(30)27-15-10-21-18-22(11-14-26(21)34-27)32-35-28-19-23(33(38)39)12-16-29(28)36(32)24-7-2-1-3-8-24/h4-6,9-19,24,37H,1-3,7-8H2,(H,38,39).
What are the key properties of 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of 7.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).