1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone

C17H24ClN3O — CID 91783558

IUPAC1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)C1CCN(CC(=O)N2CCc3c(Cl)cccc3C2)C1
InChIInChI=1S/C17H24ClN3O/c1-19(2)14-6-8-20(11-14)12-17(22)21-9-7-15-13(10-21)4-3-5-16(15)18/h3-5,14H,6-12H2,1-2H3
InChIKeyNEBKWRITQDTIDT-UHFFFAOYSA-N
MW321.85 g/mol
LogP1.86
Rot. Bonds3

About 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone

1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 91783558) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
PubChem CID91783558
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)C1CCN(CC(=O)N2CCc3c(Cl)cccc3C2)C1
InChIInChI=1S/C17H24ClN3O/c1-19(2)14-6-8-20(11-14)12-17(22)21-9-7-15-13(10-21)4-3-5-16(15)18/h3-5,14H,6-12H2,1-2H3
InChIKeyNEBKWRITQDTIDT-UHFFFAOYSA-N
XLogP1.86
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124755816
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
CID 119779119
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 175826880
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124750688
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 91835454
(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 95932457
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone (CID 91783558) is 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone is CN(C)C1CCN(CC(=O)N2CCc3c(Cl)cccc3C2)C1.
What is the InChIKey of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is NEBKWRITQDTIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-19(2)14-6-8-20(11-14)12-17(22)21-9-7-15-13(10-21)4-3-5-16(15)18/h3-5,14H,6-12H2,1-2H3.
What are the key properties of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 321.85 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91783558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).