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

C22H26ClN3O — CID 22029324

IUPAC3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O/c23-20-7-3-4-8-21(20)25-15-13-24(14-16-25)11-10-22(27)26-12-9-18-5-1-2-6-19(18)17-26/h1-8H,9-17H2
InChIKeyMYODBDXXVLDWDD-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.44
Rot. Bonds4

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

3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 22029324) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID22029324
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O/c23-20-7-3-4-8-21(20)25-15-13-24(14-16-25)11-10-22(27)26-12-9-18-5-1-2-6-19(18)17-26/h1-8H,9-17H2
InChIKeyMYODBDXXVLDWDD-UHFFFAOYSA-N
XLogP3.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Related Compounds

3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029331
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 22029307
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029300
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
CID 3982950
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024396
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024404
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid
CID 162324636

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 22029324) is 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCN1CCN(c2ccccc2Cl)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is MYODBDXXVLDWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c23-20-7-3-4-8-21(20)25-15-13-24(14-16-25)11-10-22(27)26-12-9-18-5-1-2-6-19(18)17-26/h1-8H,9-17H2.
What are the key properties of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 383.92 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 22029324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).