(E)-but-2-enedioic acid; [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-pyridin-2-yl-methanone

Systemtic Name: (E)-but-2-enedioic acid; [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-pyridin-2-yl-methanone Openeye Name: [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-piperidyl]-(2-pyridyl)methanone; fumaric acid CAS Name: (E)-2-butenedioic acid; [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-piperidinyl]-(2-pyridinyl)methanone IUPAC Name: (E)-but-2-enedioic acid; [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethanone Traditional Name: [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidino]-(2-pyridyl)methanone; fumaric acid Formula: C25H29N3O5 MolecularWeight: 451.51486

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CN2CCC3=CC=CC=C3C2)C(=O)C4=CC=CC=N4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCC1CN2CCC3=CC=CC=C3C2)C(=O)C4=CC=CC=N4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H25N3O.C4H4O4/c25-21(20-7-3-4-11-22-20)24-13-8-17(9-14-24)15-23-12-10-18-5-1-2-6-19(18)16-23;5-3(6)1-2-4(7)8/h1-7,11,17H,8-10,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+