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

C24H29Cl3N2O — CID 45261369

IUPAC2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCC1c2ccccc2C(CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1C.Cl
InChIInChI=1S/C24H28Cl2N2O.ClH/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20;/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3;1H
InChIKeyYYTWIPVVGWONRD-UHFFFAOYSA-N
MW467.87 g/mol
LogP6.13
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 45261369) has the molecular formula C24H29Cl3N2O and a molecular weight of 467.87 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID45261369
Molecular FormulaC24H29Cl3N2O
Molecular Weight467.87 g/mol
Exact Mass466.13
IUPAC Name2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCC1c2ccccc2C(CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1C.Cl
InChIInChI=1S/C24H28Cl2N2O.ClH/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20;/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3;1H
InChIKeyYYTWIPVVGWONRD-UHFFFAOYSA-N
XLogP6.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.87
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
Lpk-26
CID 10043746
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (CID 45261369) is 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is CC1c2ccccc2C(CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1C.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is YYTWIPVVGWONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O.ClH/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20;/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 467.87 g/mol, XLogP of 6.13, 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-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 45261369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).