1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone

C17H23NO2 — CID 7001757

IUPAC1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C17H23NO2/c19-16(12-14-6-2-1-3-7-14)18-11-10-17(20)9-5-4-8-15(17)13-18/h1-3,6-7,15,20H,4-5,8-13H2/t15-,17+/m0/s1
InChIKeyLCIXGDBFDHPTAS-DOTOQJQBSA-N
MW273.38 g/mol
LogP2.38
Rot. Bonds2

About 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone

1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone (PubChem CID 7001757) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
PubChem CID7001757
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C17H23NO2/c19-16(12-14-6-2-1-3-7-14)18-11-10-17(20)9-5-4-8-15(17)13-18/h1-3,6-7,15,20H,4-5,8-13H2/t15-,17+/m0/s1
InChIKeyLCIXGDBFDHPTAS-DOTOQJQBSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 11862558
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875603
(3R)-1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875602
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(furan-2-yl)methanone
CID 81097623
(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 119073709
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
CID 122530664
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
CID 110208111
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
CID 95394967

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone?
The IUPAC name of 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone (CID 7001757) is 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC[C@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone?
The InChIKey is LCIXGDBFDHPTAS-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H23NO2/c19-16(12-14-6-2-1-3-7-14)18-11-10-17(20)9-5-4-8-15(17)13-18/h1-3,6-7,15,20H,4-5,8-13H2/t15-,17+/m0/s1.
What are the key properties of 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone?
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone has a molecular weight of 273.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone is sourced from PubChem (CID 7001757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).