5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one

C20H26N2O3 — CID 54586109

IUPAC5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)N1
InChIInChI=1S/C20H26N2O3/c23-18-11-10-16(21-18)19(24)22-13-12-20(25,14-6-2-1-3-7-14)15-8-4-5-9-17(15)22/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,21,23)/t15-,16?,17+,20-/m1/s1
InChIKeyUBGHTIXJJGYNFD-MQWDNKACSA-N
MW342.44 g/mol
LogP1.94
Rot. Bonds2

About 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one

5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one (PubChem CID 54586109) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
PubChem CID54586109
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)N1
InChIInChI=1S/C20H26N2O3/c23-18-11-10-16(21-18)19(24)22-13-12-20(25,14-6-2-1-3-7-14)15-8-4-5-9-17(15)22/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,21,23)/t15-,16?,17+,20-/m1/s1
InChIKeyUBGHTIXJJGYNFD-MQWDNKACSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 54580223
5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one
CID 54580230
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone
CID 54587109
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone
CID 54587110
2-[4-(4-Fluoro-phenyl)-4-hydroxy-piperidin-1-yl]-N-(2-methyl-cyclohexyl)-acetamide
CID 650020
N-Allyl-2-(4-hydroxy-4-phenyl-piperidin-1-yl)-acetamide
CID 650451
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(2S,4S)-4-hydroxypiperidin-2-yl]methanone
CID 54586104
4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
CID 54586108
US10183009, Example 81
CID 138375278
US10183009, Example 82
CID 138375279
2-(4-Hydroxy-4-phenyl-piperidin-1-yl)-N-isopropyl-acetamide
CID 652677
[(4R,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 54587074

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one (CID 54586109) is 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)N1.
What is the InChIKey of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one?
The InChIKey is UBGHTIXJJGYNFD-MQWDNKACSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-18-11-10-16(21-18)19(24)22-13-12-20(25,14-6-2-1-3-7-14)15-8-4-5-9-17(15)22/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,21,23)/t15-,16?,17+,20-/m1/s1.
What are the key properties of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one?
5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one has a molecular weight of 342.44 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 54586109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).