2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid

C29H25ClN2O4 — CID 56653431

IUPAC2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C29H25ClN2O4/c1-29(2,28(35)36)24-17-32-25(23-6-4-3-5-22(23)24)26(33)19-9-11-20(12-10-19)27(34)31-16-15-18-7-13-21(30)14-8-18/h3-14,17H,15-16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyGWHLMNZOBUDWTE-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.45
Rot. Bonds8

About 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid

2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid (PubChem CID 56653431) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid
PubChem CID56653431
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C29H25ClN2O4/c1-29(2,28(35)36)24-17-32-25(23-6-4-3-5-22(23)24)26(33)19-9-11-20(12-10-19)27(34)31-16-15-18-7-13-21(30)14-8-18/h3-14,17H,15-16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyGWHLMNZOBUDWTE-UHFFFAOYSA-N
XLogP5.45
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid (CID 56653431) is 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid?
The InChIKey is GWHLMNZOBUDWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-29(2,28(35)36)24-17-32-25(23-6-4-3-5-22(23)24)26(33)19-9-11-20(12-10-19)27(34)31-16-15-18-7-13-21(30)14-8-18/h3-14,17H,15-16H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid?
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid has a molecular weight of 500.98 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 56653431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).