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

C20H23Cl3N2O — CID 70437523

IUPAC2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride
SMILESCN(C)C1Cc2ccccc2[C@](C)(C(=O)Cc2ccc(Cl)c(Cl)c2)N1.Cl
InChIInChI=1S/C20H22Cl2N2O.ClH/c1-20(18(25)11-13-8-9-16(21)17(22)10-13)15-7-5-4-6-14(15)12-19(23-20)24(2)3;/h4-10,19,23H,11-12H2,1-3H3;1H/t19?,20-;/m1./s1
InChIKeyDZDHYGAZMPKXBG-TVEITMRYSA-N
MW413.78 g/mol
LogP4.48
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride (PubChem CID 70437523) has the molecular formula C20H23Cl3N2O and a molecular weight of 413.78 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride
PubChem CID70437523
Molecular FormulaC20H23Cl3N2O
Molecular Weight413.78 g/mol
Exact Mass412.09
IUPAC Name2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride
SMILESCN(C)C1Cc2ccccc2[C@](C)(C(=O)Cc2ccc(Cl)c(Cl)c2)N1.Cl
InChIInChI=1S/C20H22Cl2N2O.ClH/c1-20(18(25)11-13-8-9-16(21)17(22)10-13)15-7-5-4-6-14(15)12-19(23-20)24(2)3;/h4-10,19,23H,11-12H2,1-3H3;1H/t19?,20-;/m1./s1
InChIKeyDZDHYGAZMPKXBG-TVEITMRYSA-N
XLogP4.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride (CID 70437523) is 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride is CN(C)C1Cc2ccccc2[C@](C)(C(=O)Cc2ccc(Cl)c(Cl)c2)N1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
The InChIKey is DZDHYGAZMPKXBG-TVEITMRYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O.ClH/c1-20(18(25)11-13-8-9-16(21)17(22)10-13)15-7-5-4-6-14(15)12-19(23-20)24(2)3;/h4-10,19,23H,11-12H2,1-3H3;1H/t19?,20-;/m1./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride has a molecular weight of 413.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 70437523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).