4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one

C19H25NO4 — CID 53358974

IUPAC4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one
SMILESCOC1=CC2C(C)NCCC2(c2c(C)ccc(OC)c2O)CC1=O
InChIInChI=1S/C19H25NO4/c1-11-5-6-15(23-3)18(22)17(11)19-7-8-20-12(2)13(19)9-16(24-4)14(21)10-19/h5-6,9,12-13,20,22H,7-8,10H2,1-4H3
InChIKeyYVXUMHIBQDUXSV-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.45
Rot. Bonds3

About 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one

4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one (PubChem CID 53358974) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one.

Molecular Properties

Compound Name4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one
PubChem CID53358974
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one
SMILESCOC1=CC2C(C)NCCC2(c2c(C)ccc(OC)c2O)CC1=O
InChIInChI=1S/C19H25NO4/c1-11-5-6-15(23-3)18(22)17(11)19-7-8-20-12(2)13(19)9-16(24-4)14(21)10-19/h5-6,9,12-13,20,22H,7-8,10H2,1-4H3
InChIKeyYVXUMHIBQDUXSV-UHFFFAOYSA-N
XLogP2.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 53241849
(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 59868662
(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 87910304
(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928140
(1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158483453
(1R,9S)-17-(cyclopropylmethyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158914068
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
6-methoxy-2-(6-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-isoquinolin-4a-yl)-3-methylphenol
CID 142473817
(1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162010769
(1R,9S,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 10074694
(1S,9R,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one bromide
CID 87910278
[(1R,8R,9S)-12-methoxy-4,8,17-trimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
CID 89274476

Frequently Asked Questions

What is the IUPAC name of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one?
The IUPAC name of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one (CID 53358974) is 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one.
What is the SMILES notation for 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one?
The canonical SMILES for 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one is COC1=CC2C(C)NCCC2(c2c(C)ccc(OC)c2O)CC1=O.
What is the InChIKey of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one?
The InChIKey is YVXUMHIBQDUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-11-5-6-15(23-3)18(22)17(11)19-7-8-20-12(2)13(19)9-16(24-4)14(21)10-19/h5-6,9,12-13,20,22H,7-8,10H2,1-4H3.
What are the key properties of 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one?
4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one has a molecular weight of 331.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one is sourced from PubChem (CID 53358974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).