2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H32ClN3O3 — CID 46575150

IUPAC2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCN(C(C)c3ccccc3Cl)CC1)CC2
InChIInChI=1S/C25H32ClN3O3/c1-18(21-6-4-5-7-22(21)26)28-12-10-27(11-13-28)17-25(30)29-9-8-19-14-23(31-2)24(32-3)15-20(19)16-29/h4-7,14-15,18H,8-13,16-17H2,1-3H3
InChIKeyDSDRHQMPIBJAJT-UHFFFAOYSA-N
MW458.00 g/mol
LogP3.62
Rot. Bonds6

About 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 46575150) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID46575150
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCN(C(C)c3ccccc3Cl)CC1)CC2
InChIInChI=1S/C25H32ClN3O3/c1-18(21-6-4-5-7-22(21)26)28-12-10-27(11-13-28)17-25(30)29-9-8-19-14-23(31-2)24(32-3)15-20(19)16-29/h4-7,14-15,18H,8-13,16-17H2,1-3H3
InChIKeyDSDRHQMPIBJAJT-UHFFFAOYSA-N
XLogP3.62
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 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

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598761
1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51226432
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 30986236
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 45103852
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502553
2-(2-chlorophenyl)sulfanyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 55525651
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55410711
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 46575150) is 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CN1CCN(C(C)c3ccccc3Cl)CC1)CC2.
What is the InChIKey of 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DSDRHQMPIBJAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-18(21-6-4-5-7-22(21)26)28-12-10-27(11-13-28)17-25(30)29-9-8-19-14-23(31-2)24(32-3)15-20(19)16-29/h4-7,14-15,18H,8-13,16-17H2,1-3H3.
What are the key properties of 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 458.00 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 46575150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).