(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

C18H24ClN3O2 — CID 95932457

IUPAC(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
SMILESCN(C)CCN1C[C@@H](C(=O)N2CCc3c(Cl)cccc3C2)CC1=O
InChIInChI=1S/C18H24ClN3O2/c1-20(2)8-9-21-12-14(10-17(21)23)18(24)22-7-6-15-13(11-22)4-3-5-16(15)19/h3-5,14H,6-12H2,1-2H3/t14-/m0/s1
InChIKeyGOUTWQVYXVDDDY-AWEZNQCLSA-N
MW349.86 g/mol
LogP1.63
Rot. Bonds4

About (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one (PubChem CID 95932457) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
PubChem CID95932457
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
SMILESCN(C)CCN1C[C@@H](C(=O)N2CCc3c(Cl)cccc3C2)CC1=O
InChIInChI=1S/C18H24ClN3O2/c1-20(2)8-9-21-12-14(10-17(21)23)18(24)22-7-6-15-13(11-22)4-3-5-16(15)19/h3-5,14H,6-12H2,1-2H3/t14-/m0/s1
InChIKeyGOUTWQVYXVDDDY-AWEZNQCLSA-N
XLogP1.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(4S)-1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95128434
1-[2-(dimethylamino)ethyl]-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 113182849
4-(1,4-diazepane-1-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 119416484
4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-1-[3-(dimethylamino)propyl]pyrrolidin-2-one
CID 108809960
4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-[3-(dimethylamino)propyl]pyrrolidin-2-one
CID 108809927
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 120749928
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 120819697
1-[2-(dimethylamino)ethyl]-4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 74235101
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 91783558
(4S)-1-[2-(dimethylamino)ethyl]-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
CID 97209081
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 119779113

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one (CID 95932457) is (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one is CN(C)CCN1C[C@@H](C(=O)N2CCc3c(Cl)cccc3C2)CC1=O.
What is the InChIKey of (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is GOUTWQVYXVDDDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-20(2)8-9-21-12-14(10-17(21)23)18(24)22-7-6-15-13(11-22)4-3-5-16(15)19/h3-5,14H,6-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 349.86 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 95932457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).