ethanedioic acid; [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

Systemtic Name: ethanedioic acid; [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone Openeye Name: oxalic acid; [4-(2-pyridylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone CAS Name: oxalic acid; [4-(2-pyridinylmethyl)-1-piperazinyl]-(3,4,5-trimethoxyphenyl)methanone IUPAC Name: oxalic acid; [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone Traditional Name: oxalic acid; [4-(2-pyridylmethyl)piperazino]-(3,4,5-trimethoxyphenyl)methanone Formula: C22H27N3O8 MolecularWeight: 461.46508

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CC3=CC=CC=N3.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CC3=CC=CC=N3.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H25N3O4.C2H2O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)20(24)23-10-8-22(9-11-23)14-16-6-4-5-7-21-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)