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

C22H25Cl3N2O — CID 19910578

IUPAC2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C22H24Cl2N2O.ClH/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25;/h1-2,5-8,13,21H,3-4,9-12,14-15H2;1H
InChIKeyYZRUWIVMZZHBGL-UHFFFAOYSA-N
MW439.81 g/mol
LogP5.18
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 19910578) has the molecular formula C22H25Cl3N2O and a molecular weight of 439.81 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID19910578
Molecular FormulaC22H25Cl3N2O
Molecular Weight439.81 g/mol
Exact Mass438.10
IUPAC Name2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C22H24Cl2N2O.ClH/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25;/h1-2,5-8,13,21H,3-4,9-12,14-15H2;1H
InChIKeyYZRUWIVMZZHBGL-UHFFFAOYSA-N
XLogP5.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.81
LogP ≤ 55.18
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
1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2-ylmethyl}-pyrrolidin-3-one
CID 9891527
(-)-U-50488 Hydrochloride
CID 9931141

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (CID 19910578) is 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is YZRUWIVMZZHBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O.ClH/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25;/h1-2,5-8,13,21H,3-4,9-12,14-15H2;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 439.81 g/mol, XLogP of 5.18, 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-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 19910578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).