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

C26H31NO5 — CID 57232186

IUPAC[(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate
SMILESCOc1cccc([C@@]23CCNC(C(=O)Cc4ccccc4)[C@@]2(O)CCC(OC(C)=O)C3)c1
InChIInChI=1S/C26H31NO5/c1-18(28)32-22-11-12-26(30)24(23(29)15-19-7-4-3-5-8-19)27-14-13-25(26,17-22)20-9-6-10-21(16-20)31-2/h3-10,16,22,24,27,30H,11-15,17H2,1-2H3/t22?,24?,25-,26-/m0/s1
InChIKeyIFRXOFPBADYDNE-SDAFTYILSA-N
MW437.54 g/mol
LogP2.95
Rot. Bonds6

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

[(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate (PubChem CID 57232186) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate.

Molecular Properties

Compound Name[(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate
PubChem CID57232186
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate
SMILESCOc1cccc([C@@]23CCNC(C(=O)Cc4ccccc4)[C@@]2(O)CCC(OC(C)=O)C3)c1
InChIInChI=1S/C26H31NO5/c1-18(28)32-22-11-12-26(30)24(23(29)15-19-7-4-3-5-8-19)27-14-13-25(26,17-22)20-9-6-10-21(16-20)31-2/h3-10,16,22,24,27,30H,11-15,17H2,1-2H3/t22?,24?,25-,26-/m0/s1
InChIKeyIFRXOFPBADYDNE-SDAFTYILSA-N
XLogP2.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[8a-hydroxy-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl]propan-2-one
CID 57283982
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
CID 67669980
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-8a-ol
CID 57075287
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
[(1R,3aR,4R,5S,7aS)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl] acetate
CID 7314314
[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
CID 20746508
(1S,5S)-5-(3-methoxyphenyl)-2-azabicyclo[3.3.1]nonane
CID 125485645

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate?
The IUPAC name of [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate (CID 57232186) is [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate.
What is the SMILES notation for [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate?
The canonical SMILES for [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate is COc1cccc([C@@]23CCNC(C(=O)Cc4ccccc4)[C@@]2(O)CCC(OC(C)=O)C3)c1.
What is the InChIKey of [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate?
The InChIKey is IFRXOFPBADYDNE-SDAFTYILSA-N. The full InChI is InChI=1S/C26H31NO5/c1-18(28)32-22-11-12-26(30)24(23(29)15-19-7-4-3-5-8-19)27-14-13-25(26,17-22)20-9-6-10-21(16-20)31-2/h3-10,16,22,24,27,30H,11-15,17H2,1-2H3/t22?,24?,25-,26-/m0/s1.
What are the key properties of [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate?
[(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate has a molecular weight of 437.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-1-(2-phenylacetyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-6-yl] acetate is sourced from PubChem (CID 57232186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).