(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

C18H25NO2 — CID 10827156

IUPAC(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCCN1CC[C@@]2(c3cccc(OC)c3)CC(=O)CC[C@@H]2C1
InChIInChI=1S/C18H25NO2/c1-3-19-10-9-18(12-16(20)8-7-15(18)13-19)14-5-4-6-17(11-14)21-2/h4-6,11,15H,3,7-10,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyYKLOUKZAIKUCQL-QAPCUYQASA-N
MW287.40 g/mol
LogP3.03
Rot. Bonds3

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

(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 10827156) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID10827156
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCCN1CC[C@@]2(c3cccc(OC)c3)CC(=O)CC[C@@H]2C1
InChIInChI=1S/C18H25NO2/c1-3-19-10-9-18(12-16(20)8-7-15(18)13-19)14-5-4-6-17(11-14)21-2/h4-6,11,15H,3,7-10,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyYKLOUKZAIKUCQL-QAPCUYQASA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one with MolForge

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Related Compounds

(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 173255560
(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 57325062
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
CID 70577141
(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline
CID 18393149
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(3R,4S)-1-ethyl-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 18393824
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 71398192
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 22818582

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 10827156) is (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is CCN1CC[C@@]2(c3cccc(OC)c3)CC(=O)CC[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is YKLOUKZAIKUCQL-QAPCUYQASA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-19-10-9-18(12-16(20)8-7-15(18)13-19)14-5-4-6-17(11-14)21-2/h4-6,11,15H,3,7-10,12-13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 287.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 10827156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).