N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide

C22H23N3O5 — CID 135466290

IUPACN-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
SMILESCOc1ccc(-n2c(O)c(/C=N/NC(=O)C(C)C)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H23N3O5/c1-13(2)20(26)24-23-12-17-15-7-5-6-8-16(15)21(27)25(22(17)28)14-9-10-18(29-3)19(11-14)30-4/h5-13,28H,1-4H3,(H,24,26)/b23-12+
InChIKeyQLMGWZUFOPRZPK-FSJBWODESA-N
MW409.44 g/mol
LogP2.82
Rot. Bonds6

About N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide

N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide (PubChem CID 135466290) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
PubChem CID135466290
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
SMILESCOc1ccc(-n2c(O)c(/C=N/NC(=O)C(C)C)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H23N3O5/c1-13(2)20(26)24-23-12-17-15-7-5-6-8-16(15)21(27)25(22(17)28)14-9-10-18(29-3)19(11-14)30-4/h5-13,28H,1-4H3,(H,24,26)/b23-12+
InChIKeyQLMGWZUFOPRZPK-FSJBWODESA-N
XLogP2.82
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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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
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
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
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
CID 4885261
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 137264833
2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2535688
N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
CID 135555649
N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
CID 5237891
N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 135411409

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide?
The IUPAC name of N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide (CID 135466290) is N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide.
What is the SMILES notation for N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide?
The canonical SMILES for N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide is COc1ccc(-n2c(O)c(/C=N/NC(=O)C(C)C)c3ccccc3c2=O)cc1OC.
What is the InChIKey of N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide?
The InChIKey is QLMGWZUFOPRZPK-FSJBWODESA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(2)20(26)24-23-12-17-15-7-5-6-8-16(15)21(27)25(22(17)28)14-9-10-18(29-3)19(11-14)30-4/h5-13,28H,1-4H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide?
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide has a molecular weight of 409.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide is sourced from PubChem (CID 135466290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).