2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

C23H30N2O2 — CID 56905997

IUPAC2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c(C)c1=O
InChIInChI=1S/C23H30N2O2/c1-16-14-24-20(17(2)22(16)26)15-25-13-12-23(27,18-8-4-3-5-9-18)19-10-6-7-11-21(19)25/h3-5,8-9,14,19,21,27H,6-7,10-13,15H2,1-2H3,(H,24,26)/t19-,21-,23+/m0/s1
InChIKeyNXKAFBXFDWYKFN-IEIRFRATSA-N
MW366.51 g/mol
LogP3.64
Rot. Bonds3

About 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 56905997) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID56905997
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c(C)c1=O
InChIInChI=1S/C23H30N2O2/c1-16-14-24-20(17(2)22(16)26)15-25-13-12-23(27,18-8-4-3-5-9-18)19-10-6-7-11-21(19)25/h3-5,8-9,14,19,21,27H,6-7,10-13,15H2,1-2H3,(H,24,26)/t19-,21-,23+/m0/s1
InChIKeyNXKAFBXFDWYKFN-IEIRFRATSA-N
XLogP3.64
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 56905997) is 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c(C)c1=O.
What is the InChIKey of 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is NXKAFBXFDWYKFN-IEIRFRATSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-16-14-24-20(17(2)22(16)26)15-25-13-12-23(27,18-8-4-3-5-9-18)19-10-6-7-11-21(19)25/h3-5,8-9,14,19,21,27H,6-7,10-13,15H2,1-2H3,(H,24,26)/t19-,21-,23+/m0/s1.
What are the key properties of 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 366.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 56905997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).