(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol

C23H29NO2 — CID 86754617

IUPAC(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
SMILESCOc1cccc([C@]23CCN(C)C[C@@H]2CCC(O)(c2ccccc2)C3)c1
InChIInChI=1S/C23H29NO2/c1-24-14-13-22(19-9-6-10-21(15-19)26-2)17-23(25,12-11-20(22)16-24)18-7-4-3-5-8-18/h3-10,15,20,25H,11-14,16-17H2,1-2H3/t20-,22+,23?/m0/s1
InChIKeyTXNQLUIEJMYGAL-PDOMDSBESA-N
MW351.49 g/mol
LogP3.96
Rot. Bonds3

About (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol

(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol (PubChem CID 86754617) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
PubChem CID86754617
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
SMILESCOc1cccc([C@]23CCN(C)C[C@@H]2CCC(O)(c2ccccc2)C3)c1
InChIInChI=1S/C23H29NO2/c1-24-14-13-22(19-9-6-10-21(15-19)26-2)17-23(25,12-11-20(22)16-24)18-7-4-3-5-8-18/h3-10,15,20,25H,11-14,16-17H2,1-2H3/t20-,22+,23?/m0/s1
InChIKeyTXNQLUIEJMYGAL-PDOMDSBESA-N
XLogP3.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
(4aS,12aR)-4a-(3-methoxyphenyl)-2,11-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 12074029
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662500
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
CID 70336013
(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824819
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 18662463
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57261103
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
The IUPAC name of (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol (CID 86754617) is (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol is COc1cccc([C@]23CCN(C)C[C@@H]2CCC(O)(c2ccccc2)C3)c1.
What is the InChIKey of (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
The InChIKey is TXNQLUIEJMYGAL-PDOMDSBESA-N. The full InChI is InChI=1S/C23H29NO2/c1-24-14-13-22(19-9-6-10-21(15-19)26-2)17-23(25,12-11-20(22)16-24)18-7-4-3-5-8-18/h3-10,15,20,25H,11-14,16-17H2,1-2H3/t20-,22+,23?/m0/s1.
What are the key properties of (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol?
(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol has a molecular weight of 351.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 86754617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).