2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride

C23H27Cl3N2OS — CID 45264808

IUPAC2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCSc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.Cl
InChIInChI=1S/C23H26Cl2N2OS.ClH/c1-29-22-6-4-5-17-18(22)9-12-27(21(17)15-26-10-2-3-11-26)23(28)14-16-7-8-19(24)20(25)13-16;/h4-8,13,21H,2-3,9-12,14-15H2,1H3;1H
InChIKeyVTKVUSOJOLTBOB-UHFFFAOYSA-N
MW485.91 g/mol
LogP5.90
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 45264808) has the molecular formula C23H27Cl3N2OS and a molecular weight of 485.91 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID45264808
Molecular FormulaC23H27Cl3N2OS
Molecular Weight485.91 g/mol
Exact Mass484.09
IUPAC Name2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCSc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.Cl
InChIInChI=1S/C23H26Cl2N2OS.ClH/c1-29-22-6-4-5-17-18(22)9-12-27(21(17)15-26-10-2-3-11-26)23(28)14-16-7-8-19(24)20(25)13-16;/h4-8,13,21H,2-3,9-12,14-15H2,1H3;1H
InChIKeyVTKVUSOJOLTBOB-UHFFFAOYSA-N
XLogP5.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride 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-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (CID 45264808) is 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is CSc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is VTKVUSOJOLTBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2OS.ClH/c1-29-22-6-4-5-17-18(22)9-12-27(21(17)15-26-10-2-3-11-26)23(28)14-16-7-8-19(24)20(25)13-16;/h4-8,13,21H,2-3,9-12,14-15H2,1H3;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 485.91 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 45264808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).