1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid

C33H27N3O2 — CID 5275983

IUPAC1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc5ccccc45)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H27N3O2/c37-33(38)24-15-18-31-30(20-24)35-32(36(31)25-9-2-1-3-10-25)23-14-16-28-22(19-23)13-17-29(34-28)27-12-6-8-21-7-4-5-11-26(21)27/h4-8,11-20,25H,1-3,9-10H2,(H,37,38)
InChIKeyBFFWFDUCNNHBLM-UHFFFAOYSA-N
MW497.60 g/mol
LogP8.28
Rot. Bonds4

About 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid

1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 5275983) has the molecular formula C33H27N3O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
PubChem CID5275983
Molecular FormulaC33H27N3O2
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC Name1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc5ccccc45)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H27N3O2/c37-33(38)24-15-18-31-30(20-24)35-32(36(31)25-9-2-1-3-10-25)23-14-16-28-22(19-23)13-17-29(34-28)27-12-6-8-21-7-4-5-11-26(21)27/h4-8,11-20,25H,1-3,9-10H2,(H,37,38)
InChIKeyBFFWFDUCNNHBLM-UHFFFAOYSA-N
XLogP8.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (CID 5275983) is 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc5ccccc45)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is BFFWFDUCNNHBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O2/c37-33(38)24-15-18-31-30(20-24)35-32(36(31)25-9-2-1-3-10-25)23-14-16-28-22(19-23)13-17-29(34-28)27-12-6-8-21-7-4-5-11-26(21)27/h4-8,11-20,25H,1-3,9-10H2,(H,37,38).
What are the key properties of 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).