2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H24ClN3O — CID 166615577

IUPAC2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCN1[C@@H](CN)CC[C@H]1CC(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C17H24ClN3O/c1-20-13(5-6-14(20)10-19)9-17(22)21-8-7-15-12(11-21)3-2-4-16(15)18/h2-4,13-14H,5-11,19H2,1H3/t13-,14+/m0/s1
InChIKeyHVDBPNVVHRPZOJ-UONOGXRCSA-N
MW321.85 g/mol
LogP2.04
Rot. Bonds3

About 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 166615577) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID166615577
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCN1[C@@H](CN)CC[C@H]1CC(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C17H24ClN3O/c1-20-13(5-6-14(20)10-19)9-17(22)21-8-7-15-12(11-21)3-2-4-16(15)18/h2-4,13-14H,5-11,19H2,1H3/t13-,14+/m0/s1
InChIKeyHVDBPNVVHRPZOJ-UONOGXRCSA-N
XLogP2.04
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethanone
CID 166613892
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 91783558
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120990503
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119768733
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126427797
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 166615577) is 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CN1[C@@H](CN)CC[C@H]1CC(=O)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HVDBPNVVHRPZOJ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-20-13(5-6-14(20)10-19)9-17(22)21-8-7-15-12(11-21)3-2-4-16(15)18/h2-4,13-14H,5-11,19H2,1H3/t13-,14+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 321.85 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 166615577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).