(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene

C18H25NO2 — CID 70577141

IUPAC(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
SMILESC=C.COc1cccc([C@@]23CCNC[C@@H]2CCC(=O)C3)c1
InChIInChI=1S/C16H21NO2.C2H4/c1-19-15-4-2-3-12(9-15)16-7-8-17-11-13(16)5-6-14(18)10-16;1-2/h2-4,9,13,17H,5-8,10-11H2,1H3;1-2H2/t13-,16-;/m0./s1
InChIKeyZLFJYZGODYYBPB-LINSIKMZSA-N
MW287.40 g/mol
LogP3.10
Rot. Bonds2

About (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene

(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene (PubChem CID 70577141) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene.

Molecular Properties

Compound Name(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
PubChem CID70577141
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
SMILESC=C.COc1cccc([C@@]23CCNC[C@@H]2CCC(=O)C3)c1
InChIInChI=1S/C16H21NO2.C2H4/c1-19-15-4-2-3-12(9-15)16-7-8-17-11-13(16)5-6-14(18)10-16;1-2/h2-4,9,13,17H,5-8,10-11H2,1H3;1-2H2/t13-,16-;/m0./s1
InChIKeyZLFJYZGODYYBPB-LINSIKMZSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene with MolForge

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Related Compounds

(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one
CID 21330649
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride
CID 70106166
[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
CID 21330525
(3S)-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 11264195
(3R)-3-(3-methoxyphenyl)-3-(4-methoxyphenyl)cyclohexan-1-one
CID 134963199
3-[1-(3-bromophenyl)cyclopropyl]pyrrolidine
CID 83913423
(3R)-3-fluoro-3-(3-methoxyphenyl)pyrrolidine
CID 124547155
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene?
The IUPAC name of (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene (CID 70577141) is (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene.
What is the SMILES notation for (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene?
The canonical SMILES for (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene is C=C.COc1cccc([C@@]23CCNC[C@@H]2CCC(=O)C3)c1.
What is the InChIKey of (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene?
The InChIKey is ZLFJYZGODYYBPB-LINSIKMZSA-N. The full InChI is InChI=1S/C16H21NO2.C2H4/c1-19-15-4-2-3-12(9-15)16-7-8-17-11-13(16)5-6-14(18)10-16;1-2/h2-4,9,13,17H,5-8,10-11H2,1H3;1-2H2/t13-,16-;/m0./s1.
What are the key properties of (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene?
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene has a molecular weight of 287.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene is sourced from PubChem (CID 70577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).