1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one

C19H27NO3 — CID 57283982

IUPAC1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one
SMILESCOc1cccc(C23CCNCC2(O)CCC(CC(C)=O)C3)c1
InChIInChI=1S/C19H27NO3/c1-14(21)10-15-6-7-19(22)13-20-9-8-18(19,12-15)16-4-3-5-17(11-16)23-2/h3-5,11,15,20,22H,6-10,12-13H2,1-2H3
InChIKeyRIVICYRLOXMYOU-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.44
Rot. Bonds4

About 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one

1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one (PubChem CID 57283982) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one
PubChem CID57283982
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one
SMILESCOc1cccc(C23CCNCC2(O)CCC(CC(C)=O)C3)c1
InChIInChI=1S/C19H27NO3/c1-14(21)10-15-6-7-19(22)13-20-9-8-18(19,12-15)16-4-3-5-17(11-16)23-2/h3-5,11,15,20,22H,6-10,12-13H2,1-2H3
InChIKeyRIVICYRLOXMYOU-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-8a-ol
CID 57075287
(4aS,12aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,12-hexahydropyrido[3,4-b]acridin-12a-ol
CID 154131456
(3R)-3-fluoro-3-(3-methoxyphenyl)pyrrolidine
CID 124547155
[(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate
CID 57232186
3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
N-[(6S)-8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336513
2,7-diazaspiro[4.5]decan-7-yl-[1-(3-methoxyphenyl)cyclopentyl]methanone
CID 126813294
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651

Frequently Asked Questions

What is the IUPAC name of 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one?
The IUPAC name of 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one (CID 57283982) is 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one.
What is the SMILES notation for 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one?
The canonical SMILES for 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one is COc1cccc(C23CCNCC2(O)CCC(CC(C)=O)C3)c1.
What is the InChIKey of 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one?
The InChIKey is RIVICYRLOXMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(21)10-15-6-7-19(22)13-20-9-8-18(19,12-15)16-4-3-5-17(11-16)23-2/h3-5,11,15,20,22H,6-10,12-13H2,1-2H3.
What are the key properties of 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one?
1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one has a molecular weight of 317.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one is sourced from PubChem (CID 57283982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).