2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one

C25H20N4O4 — CID 4885261

IUPAC2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc4[nH]ncc4c3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H20N4O4/c1-32-22-10-8-17(12-23(22)33-2)29-24(30)19-6-4-3-5-18(19)20(25(29)31)14-26-16-7-9-21-15(11-16)13-27-28-21/h3-14,31H,1-2H3,(H,27,28)/b26-14+
InChIKeyKCTZSJXBENLINO-VULFUBBASA-N
MW440.46 g/mol
LogP4.34
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one

2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one (PubChem CID 4885261) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
PubChem CID4885261
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc4[nH]ncc4c3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H20N4O4/c1-32-22-10-8-17(12-23(22)33-2)29-24(30)19-6-4-3-5-18(19)20(25(29)31)14-26-16-7-9-21-15(11-16)13-27-28-21/h3-14,31H,1-2H3,(H,27,28)/b26-14+
InChIKeyKCTZSJXBENLINO-VULFUBBASA-N
XLogP4.34
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135839524
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2542551
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5207377
2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one
CID 2534068
4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 4885260

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one (CID 4885261) is 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one is COc1ccc(-n2c(O)c(/C=N/c3ccc4[nH]ncc4c3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one?
The InChIKey is KCTZSJXBENLINO-VULFUBBASA-N. The full InChI is InChI=1S/C25H20N4O4/c1-32-22-10-8-17(12-23(22)33-2)29-24(30)19-6-4-3-5-18(19)20(25(29)31)14-26-16-7-9-21-15(11-16)13-27-28-21/h3-14,31H,1-2H3,(H,27,28)/b26-14+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one?
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one has a molecular weight of 440.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 4885261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).