1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid

C29H29N3O2 — CID 5275976

IUPAC1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3c(c1)CCC(c1ccccc1)N3)n2C1CCCCC1
InChIInChI=1S/C29H29N3O2/c33-29(34)22-13-16-27-26(18-22)31-28(32(27)23-9-5-2-6-10-23)21-12-15-25-20(17-21)11-14-24(30-25)19-7-3-1-4-8-19/h1,3-4,7-8,12-13,15-18,23-24,30H,2,5-6,9-11,14H2,(H,33,34)
InChIKeyYIGJZGQXEPUOHT-UHFFFAOYSA-N
MW451.57 g/mol
LogP7.01
Rot. Bonds4

About 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid

1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 5275976) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid
PubChem CID5275976
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3c(c1)CCC(c1ccccc1)N3)n2C1CCCCC1
InChIInChI=1S/C29H29N3O2/c33-29(34)22-13-16-27-26(18-22)31-28(32(27)23-9-5-2-6-10-23)21-12-15-25-20(17-21)11-14-24(30-25)19-7-3-1-4-8-19/h1,3-4,7-8,12-13,15-18,23-24,30H,2,5-6,9-11,14H2,(H,33,34)
InChIKeyYIGJZGQXEPUOHT-UHFFFAOYSA-N
XLogP7.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid (CID 5275976) is 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3c(c1)CCC(c1ccccc1)N3)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is YIGJZGQXEPUOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-29(34)22-13-16-27-26(18-22)31-28(32(27)23-9-5-2-6-10-23)21-12-15-25-20(17-21)11-14-24(30-25)19-7-3-1-4-8-19/h1,3-4,7-8,12-13,15-18,23-24,30H,2,5-6,9-11,14H2,(H,33,34).
What are the key properties of 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 451.57 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).