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

C23H27Cl3N2O — CID 45261274

IUPAC2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.Cl
InChIInChI=1S/C23H26Cl2N2O.ClH/c1-16-5-4-6-19-18(16)9-12-27(22(19)15-26-10-2-3-11-26)23(28)14-17-7-8-20(24)21(25)13-17;/h4-8,13,22H,2-3,9-12,14-15H2,1H3;1H
InChIKeyLWNUVQJRWSIQGB-UHFFFAOYSA-N
MW453.84 g/mol
LogP5.49
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 45261274) has the molecular formula C23H27Cl3N2O and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID45261274
Molecular FormulaC23H27Cl3N2O
Molecular Weight453.84 g/mol
Exact Mass452.12
IUPAC Name2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.Cl
InChIInChI=1S/C23H26Cl2N2O.ClH/c1-16-5-4-6-19-18(16)9-12-27(22(19)15-26-10-2-3-11-26)23(28)14-17-7-8-20(24)21(25)13-17;/h4-8,13,22H,2-3,9-12,14-15H2,1H3;1H
InChIKeyLWNUVQJRWSIQGB-UHFFFAOYSA-N
XLogP5.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-1-[5-methyl-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

Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429
2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
CID 5244802
2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 6603740
(-)-U-50488 Hydrochloride
CID 9931141
2-(3,4-Dichloro-phenyl)-1-(1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 14726012
(threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-dimethylamino-ethyl)-piperidin-1-yl]-ethanone(HCl)
CID 14810989

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (CID 45261274) is 2-(3,4-dichlorophenyl)-1-[5-methyl-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-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is Cc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is LWNUVQJRWSIQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O.ClH/c1-16-5-4-6-19-18(16)9-12-27(22(19)15-26-10-2-3-11-26)23(28)14-17-7-8-20(24)21(25)13-17;/h4-8,13,22H,2-3,9-12,14-15H2,1H3;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 453.84 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 45261274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).