(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one

C21H29N3O2 — CID 95866539

IUPAC(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
SMILESCCN1C[C@@H](C(=O)N2CCC(N3CCc4ccccc4C3)CC2)CC1=O
InChIInChI=1S/C21H29N3O2/c1-2-22-15-18(13-20(22)25)21(26)23-11-8-19(9-12-23)24-10-7-16-5-3-4-6-17(16)14-24/h3-6,18-19H,2,7-15H2,1H3/t18-/m0/s1
InChIKeyWVSQVDFSCFQDAF-SFHVURJKSA-N
MW355.48 g/mol
LogP1.90
Rot. Bonds3

About (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one

(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one (PubChem CID 95866539) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
PubChem CID95866539
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
SMILESCCN1C[C@@H](C(=O)N2CCC(N3CCc4ccccc4C3)CC2)CC1=O
InChIInChI=1S/C21H29N3O2/c1-2-22-15-18(13-20(22)25)21(26)23-11-8-19(9-12-23)24-10-7-16-5-3-4-6-17(16)14-24/h3-6,18-19H,2,7-15H2,1H3/t18-/m0/s1
InChIKeyWVSQVDFSCFQDAF-SFHVURJKSA-N
XLogP1.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one with MolForge

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide
CID 122564760
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 146086866
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-ethylpyrrolidin-2-one
CID 47166895
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502
(4S)-4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 97141344
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 119099897
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 42881975
(4R)-4-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 31831854

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one (CID 95866539) is (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one is CCN1C[C@@H](C(=O)N2CCC(N3CCc4ccccc4C3)CC2)CC1=O.
What is the InChIKey of (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one?
The InChIKey is WVSQVDFSCFQDAF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-2-22-15-18(13-20(22)25)21(26)23-11-8-19(9-12-23)24-10-7-16-5-3-4-6-17(16)14-24/h3-6,18-19H,2,7-15H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one?
(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one has a molecular weight of 355.48 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one is sourced from PubChem (CID 95866539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).