(E)-but-2-enedioic acid; 4-phenyl-2-[2-(prop-2-enylamino)propyl]isoquinolin-1-one

Systemtic Name: (E)-but-2-enedioic acid; 4-phenyl-2-[2-(prop-2-enylamino)propyl]isoquinolin-1-one Openeye Name: 2-[2-(allylamino)propyl]-4-phenyl-isoquinolin-1-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-phenyl-2-[2-(prop-2-enylamino)propyl]-1-isoquinolinone IUPAC Name: (E)-but-2-enedioic acid; 4-phenyl-2-[2-(prop-2-enylamino)propyl]isoquinolin-1-one Traditional Name: 2-[2-(allylamino)propyl]-4-phenyl-isocarbostyril; fumaric acid Formula: C25H26N2O5 MolecularWeight: 434.48434

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C=C(C2=CC=CC=C2C1=O)C3=CC=CC=C3)NCC=C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(CN1C=C(C2=CC=CC=C2C1=O)C3=CC=CC=C3)NCC=C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H22N2O.C4H4O4/c1-3-13-22-16(2)14-23-15-20(17-9-5-4-6-10-17)18-11-7-8-12-19(18)21(23)24;5-3(6)1-2-4(7)8/h3-12,15-16,22H,1,13-14H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+