2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one

C26H24N2O6 — CID 2426781

IUPAC2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCOc1cc(/N=C/c2c(O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc(OC)c1
InChIInChI=1S/C26H24N2O6/c1-31-18-11-16(12-19(14-18)32-2)27-15-22-20-7-5-6-8-21(20)25(29)28(26(22)30)17-9-10-23(33-3)24(13-17)34-4/h5-15,30H,1-4H3/b27-15+
InChIKeyQZOZEMIDWRECBZ-JFLMPSFJSA-N
MW460.49 g/mol
LogP4.48
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one

2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 2426781) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID2426781
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCOc1cc(/N=C/c2c(O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc(OC)c1
InChIInChI=1S/C26H24N2O6/c1-31-18-11-16(12-19(14-18)32-2)27-15-22-20-7-5-6-8-21(20)25(29)28(26(22)30)17-9-10-23(33-3)24(13-17)34-4/h5-15,30H,1-4H3/b27-15+
InChIKeyQZOZEMIDWRECBZ-JFLMPSFJSA-N
XLogP4.48
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
CID 4885261
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 3431171
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 4885260
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5207377

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one (CID 2426781) is 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one is COc1cc(/N=C/c2c(O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is QZOZEMIDWRECBZ-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-31-18-11-16(12-19(14-18)32-2)27-15-22-20-7-5-6-8-21(20)25(29)28(26(22)30)17-9-10-23(33-3)24(13-17)34-4/h5-15,30H,1-4H3/b27-15+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 460.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2426781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).