2-[4-[(E)-4-[(1-azanylisoquinolin-7-yl)methylamino]-4-oxidanylidene-but-2-enoyl]piperazin-1-yl]ethanoate

Systemtic Name: 2-[4-[(E)-4-[(1-azanylisoquinolin-7-yl)methylamino]-4-oxidanylidene-but-2-enoyl]piperazin-1-yl]ethanoate Openeye Name: 2-[4-[(E)-4-[(1-amino-7-isoquinolyl)methylamino]-4-oxo-but-2-enoyl]piperazin-1-yl]acetate CAS Name: 2-[4-[(E)-4-[(1-amino-7-isoquinolinyl)methylamino]-1,4-dioxobut-2-enyl]-1-piperazinyl]acetate IUPAC Name: 2-[4-[(E)-4-[(1-aminoisoquinolin-7-yl)methylamino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate Traditional Name: 2-[4-[(E)-4-[(1-amino-7-isoquinolyl)methylamino]-4-keto-but-2-enoyl]piperazino]acetate Formula: C20H22N5O4- MolecularWeight: 396.41978

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(=O)[O-])C(=O)C=CC(=O)NCC2=CC3=C(C=C2)C=CN=C3N

Isomeric SMILES

C1CN(CCN1CC(=O)[O-])C(=O)/C=C/C(=O)NCC2=CC3=C(C=C2)C=CN=C3N

InChI

InChI=1S/C20H23N5O4/c21-20-16-11-14(1-2-15(16)5-6-22-20)12-23-17(26)3-4-18(27)25-9-7-24(8-10-25)13-19(28)29/h1-6,11H,7-10,12-13H2,(H2,21,22)(H,23,26)(H,28,29)/p-1/b4-3+