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

C23H27Cl3N2O — CID 45261266

IUPAC2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESC[C@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)c2ccccc21.Cl
InChIInChI=1S/C23H26Cl2N2O.ClH/c1-16-14-27(23(28)13-17-8-9-20(24)21(25)12-17)22(15-26-10-4-5-11-26)19-7-3-2-6-18(16)19;/h2-3,6-9,12,16,22H,4-5,10-11,13-15H2,1H3;1H/t16-,22-;/m0./s1
InChIKeyJHCQGYUJBCUVJE-VPRHZQQDSA-N
MW453.84 g/mol
LogP5.74
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 45261266) has the molecular formula C23H27Cl3N2O and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID45261266
Molecular FormulaC23H27Cl3N2O
Molecular Weight453.84 g/mol
Exact Mass452.12
IUPAC Name2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESC[C@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)c2ccccc21.Cl
InChIInChI=1S/C23H26Cl2N2O.ClH/c1-16-14-27(23(28)13-17-8-9-20(24)21(25)12-17)22(15-26-10-4-5-11-26)19-7-3-2-6-18(16)19;/h2-3,6-9,12,16,22H,4-5,10-11,13-15H2,1H3;1H/t16-,22-;/m0./s1
InChIKeyJHCQGYUJBCUVJE-VPRHZQQDSA-N
XLogP5.74
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 ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (CID 45261266) is 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-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-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is C[C@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)c2ccccc21.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is JHCQGYUJBCUVJE-VPRHZQQDSA-N. The full InChI is InChI=1S/C23H26Cl2N2O.ClH/c1-16-14-27(23(28)13-17-8-9-20(24)21(25)12-17)22(15-26-10-4-5-11-26)19-7-3-2-6-18(16)19;/h2-3,6-9,12,16,22H,4-5,10-11,13-15H2,1H3;1H/t16-,22-;/m0./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-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 5.74, 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-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 45261266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).