(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione

C23H31N3O4 — CID 124878906

IUPAC(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
SMILESCC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)C2=O)cc1
InChIInChI=1S/C23H31N3O4/c1-15(2)16-6-8-18(9-7-16)26-21(28)19(24-22(26)29)13-20(27)25-12-11-23(30)10-4-3-5-17(23)14-25/h6-9,15,17,19,30H,3-5,10-14H2,1-2H3,(H,24,29)/t17-,19-,23+/m0/s1
InChIKeyNYCIXQRVEYXLSB-WCAVRKLYSA-N
MW413.52 g/mol
LogP2.78
Rot. Bonds4

About (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione

(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione (PubChem CID 124878906) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
PubChem CID124878906
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
SMILESCC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)C2=O)cc1
InChIInChI=1S/C23H31N3O4/c1-15(2)16-6-8-18(9-7-16)26-21(28)19(24-22(26)29)13-20(27)25-12-11-23(30)10-4-3-5-17(23)14-25/h6-9,15,17,19,30H,3-5,10-14H2,1-2H3,(H,24,29)/t17-,19-,23+/m0/s1
InChIKeyNYCIXQRVEYXLSB-WCAVRKLYSA-N
XLogP2.78
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide
CID 110206841
(3R)-3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870989
(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870988
3-(4-fluorophenyl)-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 56814098
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
(5R)-5-[2-(4-ethylpiperidin-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)imidazolidine-2,4-dione
CID 95137890
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide
CID 126417715
2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate
CID 7156623
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one
CID 81103680
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
CID 110208111

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione (CID 124878906) is (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione is CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)C2=O)cc1.
What is the InChIKey of (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
The InChIKey is NYCIXQRVEYXLSB-WCAVRKLYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15(2)16-6-8-18(9-7-16)26-21(28)19(24-22(26)29)13-20(27)25-12-11-23(30)10-4-3-5-17(23)14-25/h6-9,15,17,19,30H,3-5,10-14H2,1-2H3,(H,24,29)/t17-,19-,23+/m0/s1.
What are the key properties of (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione has a molecular weight of 413.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 124878906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).