(E)-but-2-enedioic acid; 1-(tert-butylamino)-3-(3-pyrrol-1-ylpyridin-2-yl)oxy-propan-2-ol

Systemtic Name: (E)-but-2-enedioic acid; 1-(tert-butylamino)-3-(3-pyrrol-1-ylpyridin-2-yl)oxy-propan-2-ol Openeye Name: 1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridyl)oxy]propan-2-ol; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(tert-butylamino)-3-[[3-(1-pyrrolyl)-2-pyridinyl]oxy]-2-propanol IUPAC Name: (E)-but-2-enedioic acid; 1-(tert-butylamino)-3-(3-pyrrol-1-ylpyridin-2-yl)oxypropan-2-ol Traditional Name: 1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridyl)oxy]propan-2-ol; fumaric acid Formula: C20H27N3O6 MolecularWeight: 405.44488

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(COC1=C(C=CC=N1)N2C=CC=C2)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)NCC(COC1=C(C=CC=N1)N2C=CC=C2)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H23N3O2.C4H4O4/c1-16(2,3)18-11-13(20)12-21-15-14(7-6-8-17-15)19-9-4-5-10-19;5-3(6)1-2-4(7)8/h4-10,13,18,20H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+