3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one

C39H40N2O8 — CID 162129096

IUPAC3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(O)c(C)c3)cc2c1.COc1cc(OC)c2c(=O)n(C)c(-c3cc(C)c(O)c(C)c3)cc2c1
InChIInChI=1S/C20H21NO4.C19H19NO4/c1-11-6-13(7-12(2)19(11)22)16-9-14-8-15(24-4)10-17(25-5)18(14)20(23)21(16)3;1-10-5-12(6-11(2)18(10)21)15-8-13-7-14(23-3)9-16(24-4)17(13)19(22)20-15/h6-10,22H,1-5H3;5-9,21H,1-4H3,(H,20,22)
InChIKeyZIKVOMAEZXMMPJ-UHFFFAOYSA-N
MW664.75 g/mol
LogP7.08
Rot. Bonds6

About 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one

3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one (PubChem CID 162129096) has the molecular formula C39H40N2O8 and a molecular weight of 664.75 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one
PubChem CID162129096
Molecular FormulaC39H40N2O8
Molecular Weight664.75 g/mol
Exact Mass664.28
IUPAC Name3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(O)c(C)c3)cc2c1.COc1cc(OC)c2c(=O)n(C)c(-c3cc(C)c(O)c(C)c3)cc2c1
InChIInChI=1S/C20H21NO4.C19H19NO4/c1-11-6-13(7-12(2)19(11)22)16-9-14-8-15(24-4)10-17(25-5)18(14)20(23)21(16)3;1-10-5-12(6-11(2)18(10)21)15-8-13-7-14(23-3)9-16(24-4)17(13)19(22)20-15/h6-10,22H,1-5H3;5-9,21H,1-4H3,(H,20,22)
InChIKeyZIKVOMAEZXMMPJ-UHFFFAOYSA-N
XLogP7.08
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one (CID 162129096) is 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(O)c(C)c3)cc2c1.COc1cc(OC)c2c(=O)n(C)c(-c3cc(C)c(O)c(C)c3)cc2c1.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
The InChIKey is ZIKVOMAEZXMMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C19H19NO4/c1-11-6-13(7-12(2)19(11)22)16-9-14-8-15(24-4)10-17(25-5)18(14)20(23)21(16)3;1-10-5-12(6-11(2)18(10)21)15-8-13-7-14(23-3)9-16(24-4)17(13)19(22)20-15/h6-10,22H,1-5H3;5-9,21H,1-4H3,(H,20,22).
What are the key properties of 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one?
3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one has a molecular weight of 664.75 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2H-isoquinolin-1-one;3-(4-hydroxy-3,5-dimethylphenyl)-6,8-dimethoxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 162129096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).