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

C20H26N2O3 — CID 54586108

IUPAC4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CN1
InChIInChI=1S/C20H26N2O3/c23-18-12-14(13-21-18)19(24)22-11-10-20(25,15-6-2-1-3-7-15)16-8-4-5-9-17(16)22/h1-3,6-7,14,16-17,25H,4-5,8-13H2,(H,21,23)/t14?,16-,17+,20-/m1/s1
InChIKeyZICJRISHCDNMLQ-WPVUHESFSA-N
MW342.44 g/mol
LogP1.80
Rot. Bonds2

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

4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one (PubChem CID 54586108) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
PubChem CID54586108
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CN1
InChIInChI=1S/C20H26N2O3/c23-18-12-14(13-21-18)19(24)22-11-10-20(25,15-6-2-1-3-7-15)16-8-4-5-9-17(16)22/h1-3,6-7,14,16-17,25H,4-5,8-13H2,(H,21,23)/t14?,16-,17+,20-/m1/s1
InChIKeyZICJRISHCDNMLQ-WPVUHESFSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(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 4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one (CID 54586108) is 4-[(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 4-[(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 4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CN1.
What is the InChIKey of 4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one?
The InChIKey is ZICJRISHCDNMLQ-WPVUHESFSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-18-12-14(13-21-18)19(24)22-11-10-20(25,15-6-2-1-3-7-15)16-8-4-5-9-17(16)22/h1-3,6-7,14,16-17,25H,4-5,8-13H2,(H,21,23)/t14?,16-,17+,20-/m1/s1.
What are the key properties of 4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one?
4-[(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 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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 54586108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).