4-azanyl-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxidanylidene-1H-isoindol-1-yl]benzenecarbonitrile; (E)-but-2-enedioic acid; hydrate

Systemtic Name: 4-azanyl-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxidanylidene-1H-isoindol-1-yl]benzenecarbonitrile; (E)-but-2-enedioic acid; hydrate Openeye Name: 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-isoindolin-1-yl]benzonitrile; fumaric acid; hydrate CAS Name: 4-amino-3-[2-[(1-ethyl-2-pyrrolidinyl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile; (E)-2-butenedioic acid; hydrate IUPAC Name: 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile; (E)-but-2-enedioic acid; hydrate Traditional Name: 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-keto-isoindolin-1-yl]benzonitrile; fumaric acid; hydrate Formula: C26H30N4O6 MolecularWeight: 494.5396

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCCC1CN2C(C3=CC=CC=C3C2=O)C4=C(C=CC(=C4)C#N)N.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

CCN1CCCC1CN2C(C3=CC=CC=C3C2=O)C4=C(C=CC(=C4)C#N)N.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C22H24N4O.C4H4O4.H2O/c1-2-25-11-5-6-16(25)14-26-21(17-7-3-4-8-18(17)22(26)27)19-12-15(13-23)9-10-20(19)24;5-3(6)1-2-4(7)8;/h3-4,7-10,12,16,21H,2,5-6,11,14,24H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;