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

C36H38N4O3 — CID 5276034

IUPAC1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(OCCCN5CCCC5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C36H38N4O3/c41-36(42)28-14-17-34-33(24-28)38-35(40(34)29-9-2-1-3-10-29)27-13-16-32-26(22-27)12-15-31(37-32)25-8-6-11-30(23-25)43-21-7-20-39-18-4-5-19-39/h6,8,11-17,22-24,29H,1-5,7,9-10,18-21H2,(H,41,42)
InChIKeyVSBNMNFZYQQZFP-UHFFFAOYSA-N
MW574.73 g/mol
LogP7.99
Rot. Bonds9

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

1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276034) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276034
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Name1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(OCCCN5CCCC5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C36H38N4O3/c41-36(42)28-14-17-34-33(24-28)38-35(40(34)29-9-2-1-3-10-29)27-13-16-32-26(22-27)12-15-31(37-32)25-8-6-11-30(23-25)43-21-7-20-39-18-4-5-19-39/h6,8,11-17,22-24,29H,1-5,7,9-10,18-21H2,(H,41,42)
InChIKeyVSBNMNFZYQQZFP-UHFFFAOYSA-N
XLogP7.99
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276034) is 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cccc(OCCCN5CCCC5)c4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is VSBNMNFZYQQZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c41-36(42)28-14-17-34-33(24-28)38-35(40(34)29-9-2-1-3-10-29)27-13-16-32-26(22-27)12-15-31(37-32)25-8-6-11-30(23-25)43-21-7-20-39-18-4-5-19-39/h6,8,11-17,22-24,29H,1-5,7,9-10,18-21H2,(H,41,42).
What are the key properties of 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 574.73 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).