3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C22H32N2O2 — CID 56892819

IUPAC3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21)N1CCCC1
InChIInChI=1S/C22H32N2O2/c25-21(24-14-6-7-15-24)12-16-23-17-13-22(26,18-8-2-1-3-9-18)19-10-4-5-11-20(19)23/h1-3,8-9,19-20,26H,4-7,10-17H2/t19-,20-,22+/m0/s1
InChIKeyXBRCPEMMXKUNMP-JAXLGGSGSA-N
MW356.51 g/mol
LogP3.15
Rot. Bonds4

About 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 56892819) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID56892819
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21)N1CCCC1
InChIInChI=1S/C22H32N2O2/c25-21(24-14-6-7-15-24)12-16-23-17-13-22(26,18-8-2-1-3-9-18)19-10-4-5-11-20(19)23/h1-3,8-9,19-20,26H,4-7,10-17H2/t19-,20-,22+/m0/s1
InChIKeyXBRCPEMMXKUNMP-JAXLGGSGSA-N
XLogP3.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 56892819) is 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21)N1CCCC1.
What is the InChIKey of 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XBRCPEMMXKUNMP-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H32N2O2/c25-21(24-14-6-7-15-24)12-16-23-17-13-22(26,18-8-2-1-3-9-18)19-10-4-5-11-20(19)23/h1-3,8-9,19-20,26H,4-7,10-17H2/t19-,20-,22+/m0/s1.
What are the key properties of 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 356.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 56892819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).