(4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one

C18H23NO2 — CID 10424075

IUPAC(4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one
SMILESCOc1cccc([C@]23CCN(C)C(=O)[C@@H]2C=C[C@H](C)C3)c1
InChIInChI=1S/C18H23NO2/c1-13-7-8-16-17(20)19(2)10-9-18(16,12-13)14-5-4-6-15(11-14)21-3/h4-8,11,13,16H,9-10,12H2,1-3H3/t13-,16-,18+/m0/s1
InChIKeyPUHKISLZSDNGOT-QANKJYHBSA-N
MW285.39 g/mol
LogP3.01
Rot. Bonds2

About (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one

(4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one (PubChem CID 10424075) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one
PubChem CID10424075
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one
SMILESCOc1cccc([C@]23CCN(C)C(=O)[C@@H]2C=C[C@H](C)C3)c1
InChIInChI=1S/C18H23NO2/c1-13-7-8-16-17(20)19(2)10-9-18(16,12-13)14-5-4-6-15(11-14)21-3/h4-8,11,13,16H,9-10,12H2,1-3H3/t13-,16-,18+/m0/s1
InChIKeyPUHKISLZSDNGOT-QANKJYHBSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one with MolForge

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Related Compounds

(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
(1R,5R)-5-(3-methoxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 10106633
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one
CID 11831761
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
(7S,7aS)-7a-(3-methoxyphenyl)-2,7-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 122385368
[1-(3-methoxyphenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 53016820
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
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one?
The IUPAC name of (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one (CID 10424075) is (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one.
What is the SMILES notation for (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one?
The canonical SMILES for (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one is COc1cccc([C@]23CCN(C)C(=O)[C@@H]2C=C[C@H](C)C3)c1.
What is the InChIKey of (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one?
The InChIKey is PUHKISLZSDNGOT-QANKJYHBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13-7-8-16-17(20)19(2)10-9-18(16,12-13)14-5-4-6-15(11-14)21-3/h4-8,11,13,16H,9-10,12H2,1-3H3/t13-,16-,18+/m0/s1.
What are the key properties of (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one?
(4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one has a molecular weight of 285.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one is sourced from PubChem (CID 10424075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).