2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one

C22H20N6O4 — CID 135520052

IUPAC2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/Nc3nnc(C)c(=O)[nH]3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H20N6O4/c1-3-32-15-10-8-14(9-11-15)28-20(30)17-7-5-4-6-16(17)18(21(28)31)12-23-26-22-24-19(29)13(2)25-27-22/h4-12,31H,3H2,1-2H3,(H2,24,26,27,29)/b23-12+
InChIKeyBIDQBVFYDMQUGA-FSJBWODESA-N
MW432.44 g/mol
LogP2.33
Rot. Bonds6

About 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one

2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one (PubChem CID 135520052) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one
PubChem CID135520052
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/Nc3nnc(C)c(=O)[nH]3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H20N6O4/c1-3-32-15-10-8-14(9-11-15)28-20(30)17-7-5-4-6-16(17)18(21(28)31)12-23-26-22-24-19(29)13(2)25-27-22/h4-12,31H,3H2,1-2H3,(H2,24,26,27,29)/b23-12+
InChIKeyBIDQBVFYDMQUGA-FSJBWODESA-N
XLogP2.33
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one (CID 135520052) is 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one is CCOc1ccc(-n2c(O)c(/C=N/Nc3nnc(C)c(=O)[nH]3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one?
The InChIKey is BIDQBVFYDMQUGA-FSJBWODESA-N. The full InChI is InChI=1S/C22H20N6O4/c1-3-32-15-10-8-14(9-11-15)28-20(30)17-7-5-4-6-16(17)18(21(28)31)12-23-26-22-24-19(29)13(2)25-27-22/h4-12,31H,3H2,1-2H3,(H2,24,26,27,29)/b23-12+.
What are the key properties of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one?
2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one has a molecular weight of 432.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]isoquinolin-1-one is sourced from PubChem (CID 135520052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).