(E)-but-2-enedioic acid; N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-N-piperidin-1-yl-ethanamide

Systemtic Name: (E)-but-2-enedioic acid; N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-N-piperidin-1-yl-ethanamide Openeye Name: fumaric acid; N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-N-(1-piperidyl)acetamide CAS Name: (E)-2-butenedioic acid; N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-N-(1-piperidinyl)acetamide IUPAC Name: (E)-but-2-enedioic acid; N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-N-piperidin-1-ylacetamide Traditional Name: fumaric acid; N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-N-piperidino-acetamide Formula: C31H37N3O9 MolecularWeight: 595.64018

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C1=CC=CC2=C1CN(CC2C3=CC=CC=C3)C)N4CCCCC4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(=O)N(N1CCCCC1)C2=CC=CC3=C2CN(CC3C4=CC=CC=C4)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H29N3O.2C4H4O4/c1-18(27)26(25-14-7-4-8-15-25)23-13-9-12-20-21(16-24(2)17-22(20)23)19-10-5-3-6-11-19;2*5-3(6)1-2-4(7)8/h3,5-6,9-13,21H,4,7-8,14-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+