1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone

C11H17NO2 — CID 121223133

IUPAC1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCC2(O)CC=CCC2C1
InChIInChI=1S/C11H17NO2/c1-9(13)12-7-6-11(14)5-3-2-4-10(11)8-12/h2-3,10,14H,4-8H2,1H3
InChIKeyJZFDWDIEJWMAFT-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.94
Rot. Bonds

About 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone

1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone (PubChem CID 121223133) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone
PubChem CID121223133
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCC2(O)CC=CCC2C1
InChIInChI=1S/C11H17NO2/c1-9(13)12-7-6-11(14)5-3-2-4-10(11)8-12/h2-3,10,14H,4-8H2,1H3
InChIKeyJZFDWDIEJWMAFT-UHFFFAOYSA-N
XLogP0.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-acetyl-4-hydroxypiperidin-4-yl)ethanone
CID 15117211
1-(3-azaspiro[5.5]undec-9-en-3-yl)ethanone;ethane;molecular hydrogen
CID 163370442
3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide
CID 91841580
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 170730118
1-[(4aR,8aR)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72940740
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72928546
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
1-[3-(3-methyldiazirin-3-yl)azetidin-1-yl]ethanone
CID 167740587
ethane;1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone
CID 144575237

Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone (CID 121223133) is 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone is CC(=O)N1CCC2(O)CC=CCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone?
The InChIKey is JZFDWDIEJWMAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9(13)12-7-6-11(14)5-3-2-4-10(11)8-12/h2-3,10,14H,4-8H2,1H3.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone?
1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone has a molecular weight of 195.26 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone is sourced from PubChem (CID 121223133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).