[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone

C21H30N2O3 — CID 52918123

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone
SMILESCN1CCOC[C@H]1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H30N2O3/c1-22-13-14-26-15-19(22)20(24)23-12-11-21(25,16-7-3-2-4-8-16)17-9-5-6-10-18(17)23/h2-4,7-8,17-19,25H,5-6,9-15H2,1H3/t17-,18+,19+,21-/m1/s1
InChIKeyPXJALOAVEBCCNR-XODKDNOYSA-N
MW358.48 g/mol
LogP2.00
Rot. Bonds2

About [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone (PubChem CID 52918123) 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]-[(3S)-4-methylmorpholin-3-yl]methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone
PubChem CID52918123
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]-[(3S)-4-methylmorpholin-3-yl]methanone
SMILESCN1CCOC[C@H]1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H30N2O3/c1-22-13-14-26-15-19(22)20(24)23-12-11-21(25,16-7-3-2-4-8-16)17-9-5-6-10-18(17)23/h2-4,7-8,17-19,25H,5-6,9-15H2,1H3/t17-,18+,19+,21-/m1/s1
InChIKeyPXJALOAVEBCCNR-XODKDNOYSA-N
XLogP2.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-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]-[(3S)-4-methylmorpholin-3-yl]methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone (CID 52918123) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-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]-[(3S)-4-methylmorpholin-3-yl]methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone is CN1CCOC[C@H]1C(=O)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]-[(3S)-4-methylmorpholin-3-yl]methanone?
The InChIKey is PXJALOAVEBCCNR-XODKDNOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-22-13-14-26-15-19(22)20(24)23-12-11-21(25,16-7-3-2-4-8-16)17-9-5-6-10-18(17)23/h2-4,7-8,17-19,25H,5-6,9-15H2,1H3/t17-,18+,19+,21-/m1/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]-[(3S)-4-methylmorpholin-3-yl]methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-methylmorpholin-3-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 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]-[(3S)-4-methylmorpholin-3-yl]methanone is sourced from PubChem (CID 52918123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).