[(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

C21H30N2O3 — CID 54586104

IUPAC[(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
SMILESO=C([C@@H]1C[C@@H](O)CCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H30N2O3/c24-16-10-12-22-18(14-16)20(25)23-13-11-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)23/h1-3,6-7,16-19,22,24,26H,4-5,8-14H2/t16-,17+,18-,19-,21+/m0/s1
InChIKeyLYBWONHSUPIBOF-FIRLOTFOSA-N
MW358.48 g/mol
LogP1.78
Rot. Bonds2

About [(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

[(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 (PubChem CID 54586104) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54586104
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(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
SMILESO=C([C@@H]1C[C@@H](O)CCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H30N2O3/c24-16-10-12-22-18(14-16)20(25)23-13-11-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)23/h1-3,6-7,16-19,22,24,26H,4-5,8-14H2/t16-,17+,18-,19-,21+/m0/s1
InChIKeyLYBWONHSUPIBOF-FIRLOTFOSA-N
XLogP1.78
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C([C@@H]1C[C@@H](O)CCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is LYBWONHSUPIBOF-FIRLOTFOSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-16-10-12-22-18(14-16)20(25)23-13-11-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)23/h1-3,6-7,16-19,22,24,26H,4-5,8-14H2/t16-,17+,18-,19-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 358.48 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54586104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).