(E)-but-2-enedioic acid; 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-yl-piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-yl-piperazine Openeye Name: 1-[(5,6-dimethoxyisochroman-1-yl)methyl]-4-(2-pyridyl)piperazine; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[(5,6-dimethoxy-3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-4-(2-pyridinyl)piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine Traditional Name: 1-[(5,6-dimethoxyisochroman-1-yl)methyl]-4-(2-pyridyl)piperazine; fumaric acid Formula: C25H31N3O7 MolecularWeight: 485.52954

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C2=C(C=C1)C(OCC2)CN3CCN(CC3)C4=CC=CC=N4)OC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

COC1=C(C2=C(C=C1)C(OCC2)CN3CCN(CC3)C4=CC=CC=N4)OC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H27N3O3.C4H4O4/c1-25-18-7-6-16-17(21(18)26-2)8-14-27-19(16)15-23-10-12-24(13-11-23)20-5-3-4-9-22-20;5-3(6)1-2-4(7)8/h3-7,9,19H,8,10-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+