1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C34H32N4O3 — CID 5275996

IUPAC1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(C(=O)N5CCCC5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C34H32N4O3/c39-33(37-17-4-5-18-37)25-8-6-7-22(20-25)28-14-11-23-19-24(12-15-29(23)35-28)32-36-30-21-26(34(40)41)13-16-31(30)38(32)27-9-2-1-3-10-27/h6-8,11-16,19-21,27H,1-5,9-10,17-18H2,(H,40,41)
InChIKeyIXOZZJADLDUXKY-UHFFFAOYSA-N
MW544.66 g/mol
LogP7.36
Rot. Bonds5

About 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5275996) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5275996
Molecular FormulaC34H32N4O3
Molecular Weight544.66 g/mol
Exact Mass544.25
IUPAC Name1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(C(=O)N5CCCC5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C34H32N4O3/c39-33(37-17-4-5-18-37)25-8-6-7-22(20-25)28-14-11-23-19-24(12-15-29(23)35-28)32-36-30-21-26(34(40)41)13-16-31(30)38(32)27-9-2-1-3-10-27/h6-8,11-16,19-21,27H,1-5,9-10,17-18H2,(H,40,41)
InChIKeyIXOZZJADLDUXKY-UHFFFAOYSA-N
XLogP7.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5275996) is 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(C(=O)N5CCCC5)c4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is IXOZZJADLDUXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3/c39-33(37-17-4-5-18-37)25-8-6-7-22(20-25)28-14-11-23-19-24(12-15-29(23)35-28)32-36-30-21-26(34(40)41)13-16-31(30)38(32)27-9-2-1-3-10-27/h6-8,11-16,19-21,27H,1-5,9-10,17-18H2,(H,40,41).
What are the key properties of 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 544.66 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).