2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one

C21H20ClN3O2 — CID 3238228

IUPAC2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H20ClN3O2/c22-17-5-3-6-18(14-17)23-10-12-24(13-11-23)20(26)15-25-9-8-16-4-1-2-7-19(16)21(25)27/h1-9,14H,10-13,15H2
InChIKeyWMVYEUBBUWOJDR-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.00
Rot. Bonds3

About 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one (PubChem CID 3238228) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one
PubChem CID3238228
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H20ClN3O2/c22-17-5-3-6-18(14-17)23-10-12-24(13-11-23)20(26)15-25-9-8-16-4-1-2-7-19(16)21(25)27/h1-9,14H,10-13,15H2
InChIKeyWMVYEUBBUWOJDR-UHFFFAOYSA-N
XLogP3.00
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one?
The IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one (CID 3238228) is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one is O=C(Cn1ccc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one?
The InChIKey is WMVYEUBBUWOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-17-5-3-6-18(14-17)23-10-12-24(13-11-23)20(26)15-25-9-8-16-4-1-2-7-19(16)21(25)27/h1-9,14H,10-13,15H2.
What are the key properties of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one?
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one has a molecular weight of 381.86 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]isoquinolin-1-one is sourced from PubChem (CID 3238228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).