2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione

C26H19N3O4 — CID 135676051

IUPAC2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1ccc(-n2c(O)c(/C=N/N3C(=O)c4ccccc4C3=O)c3ccccc3c2=O)cc1C
InChIInChI=1S/C26H19N3O4/c1-15-11-12-17(13-16(15)2)28-23(30)19-8-4-3-7-18(19)22(24(28)31)14-27-29-25(32)20-9-5-6-10-21(20)26(29)33/h3-14,31H,1-2H3/b27-14+
InChIKeyMNEWIKJLRJNSMR-MZJWZYIUSA-N
MW437.46 g/mol
LogP3.94
Rot. Bonds3

About 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione

2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione (PubChem CID 135676051) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione
PubChem CID135676051
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1ccc(-n2c(O)c(/C=N/N3C(=O)c4ccccc4C3=O)c3ccccc3c2=O)cc1C
InChIInChI=1S/C26H19N3O4/c1-15-11-12-17(13-16(15)2)28-23(30)19-8-4-3-7-18(19)22(24(28)31)14-27-29-25(32)20-9-5-6-10-21(20)26(29)33/h3-14,31H,1-2H3/b27-14+
InChIKeyMNEWIKJLRJNSMR-MZJWZYIUSA-N
XLogP3.94
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione with MolForge

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Related Compounds

2-((4-(Dimethylamino)benzylidene)amino)isoindoline-1,3-dione
CID 5388849
2-[3-(4-Oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-isoindole-1,3-dione
CID 18444350
2-Naphthalen-2-ylphthalazin-1-one
CID 730347
2-{[4-(diethylamino)benzylidene]amino}-1H-isoindole-1,3(2H)-dione
CID 5337750
2-{[4-(dimethylamino)benzylidene]amino}-1H-isoindole-1,3(2H)-dione
CID 368575
N-[4-[(E)-(1,3-dioxoisoindolin-2-yl)iminomethyl]phenyl]acetamide
CID 5388850
(4E)-2-(2-Methylphenyl)-4-[(phenylamino)methylidene]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 2437366
4-{[(4-ethylphenyl)amino]methylene}-2-phenyl-1,3(2H,4H)-isoquinolinedione
CID 3753816
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 75466099
(4E)-4-{[(3-Methylphenyl)amino]methylidene}-2-phenyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135531001
17-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 118796982
2-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]isoindole-1,3-dione
CID 5399061

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione (CID 135676051) is 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione is Cc1ccc(-n2c(O)c(/C=N/N3C(=O)c4ccccc4C3=O)c3ccccc3c2=O)cc1C.
What is the InChIKey of 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione?
The InChIKey is MNEWIKJLRJNSMR-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-15-11-12-17(13-16(15)2)28-23(30)19-8-4-3-7-18(19)22(24(28)31)14-27-29-25(32)20-9-5-6-10-21(20)26(29)33/h3-14,31H,1-2H3/b27-14+.
What are the key properties of 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione?
2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione has a molecular weight of 437.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 135676051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).