4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one

C18H25NO3 — CID 102464596

IUPAC4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
SMILESCOc1ccc(C23CCCN(C)C2CC(=O)CC3)cc1OC
InChIInChI=1S/C18H25NO3/c1-19-10-4-8-18(9-7-14(20)12-17(18)19)13-5-6-15(21-2)16(11-13)22-3/h5-6,11,17H,4,7-10,12H2,1-3H3
InChIKeyWRLKEFRFNBGZLB-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.79
Rot. Bonds3

About 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one

4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one (PubChem CID 102464596) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one.

Molecular Properties

Compound Name4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
PubChem CID102464596
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
SMILESCOc1ccc(C23CCCN(C)C2CC(=O)CC3)cc1OC
InChIInChI=1S/C18H25NO3/c1-19-10-4-8-18(9-7-14(20)12-17(18)19)13-5-6-15(21-2)16(11-13)22-3/h5-6,11,17H,4,7-10,12H2,1-3H3
InChIKeyWRLKEFRFNBGZLB-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one with MolForge

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Related Compounds

(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 90901794
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562815
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562778
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
CID 171567378
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]pyrrolidin-2-one
CID 171567595

Frequently Asked Questions

What is the IUPAC name of 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one?
The IUPAC name of 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one (CID 102464596) is 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one.
What is the SMILES notation for 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one?
The canonical SMILES for 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one is COc1ccc(C23CCCN(C)C2CC(=O)CC3)cc1OC.
What is the InChIKey of 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one?
The InChIKey is WRLKEFRFNBGZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-19-10-4-8-18(9-7-14(20)12-17(18)19)13-5-6-15(21-2)16(11-13)22-3/h5-6,11,17H,4,7-10,12H2,1-3H3.
What are the key properties of 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one?
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one has a molecular weight of 303.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one is sourced from PubChem (CID 102464596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).