(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

C23H33N3O3 — CID 11937461

IUPAC(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(CN3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1
InChIInChI=1S/C23H33N3O3/c1-23(14-13-17-9-11-19(29-2)12-10-17)21(27)26(22(28)24-23)16-25-15-5-7-18-6-3-4-8-20(18)25/h9-12,18,20H,3-8,13-16H2,1-2H3,(H,24,28)/t18-,20+,23+/m1/s1
InChIKeyNXSRCTOLPOVTTO-RFWXGWTQSA-N
MW399.54 g/mol
LogP3.55
Rot. Bonds6

About (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 11937461) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
PubChem CID11937461
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(CN3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1
InChIInChI=1S/C23H33N3O3/c1-23(14-13-17-9-11-19(29-2)12-10-17)21(27)26(22(28)24-23)16-25-15-5-7-18-6-3-4-8-20(18)25/h9-12,18,20H,3-8,13-16H2,1-2H3,(H,24,28)/t18-,20+,23+/m1/s1
InChIKeyNXSRCTOLPOVTTO-RFWXGWTQSA-N
XLogP3.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

(5R)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11925198
(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11925196
N-cyclopropyl-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8507131
N-cyclopropyl-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8507132
benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9169331
(4-chlorophenyl)methyl-[[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9170540
(5R)-3-(2-ethoxyethyl)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8608588
(5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 8507059
(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 8507058
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 8506856
2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8506922
N-[(1R)-1-cyclopropylethyl]-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8567651

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (CID 11937461) is (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is COc1ccc(CC[C@]2(C)NC(=O)N(CN3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1.
What is the InChIKey of (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is NXSRCTOLPOVTTO-RFWXGWTQSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-23(14-13-17-9-11-19(29-2)12-10-17)21(27)26(22(28)24-23)16-25-15-5-7-18-6-3-4-8-20(18)25/h9-12,18,20H,3-8,13-16H2,1-2H3,(H,24,28)/t18-,20+,23+/m1/s1.
What are the key properties of (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 399.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 11937461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).