4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one

C22H26ClN3O2 — CID 76684526

IUPAC4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(c2ccccc2Cl)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O2/c23-20-7-3-4-8-21(20)25-11-12-26(22(28)16-25)15-19(27)14-24-10-9-17-5-1-2-6-18(17)13-24/h1-8,19,27H,9-16H2
InChIKeySCOHWISZLDYORY-UHFFFAOYSA-N
MW399.92 g/mol
LogP2.41
Rot. Bonds5

About 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one

4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (PubChem CID 76684526) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
PubChem CID76684526
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(c2ccccc2Cl)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O2/c23-20-7-3-4-8-21(20)25-11-12-26(22(28)16-25)15-19(27)14-24-10-9-17-5-1-2-6-18(17)13-24/h1-8,19,27H,9-16H2
InChIKeySCOHWISZLDYORY-UHFFFAOYSA-N
XLogP2.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-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 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The IUPAC name of 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one (CID 76684526) is 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one.
What is the SMILES notation for 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The canonical SMILES for 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is O=C1CN(c2ccccc2Cl)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
The InChIKey is SCOHWISZLDYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-20-7-3-4-8-21(20)25-11-12-26(22(28)16-25)15-19(27)14-24-10-9-17-5-1-2-6-18(17)13-24/h1-8,19,27H,9-16H2.
What are the key properties of 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one?
4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one has a molecular weight of 399.92 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one is sourced from PubChem (CID 76684526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).