ethanedioic acid; 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1-phenyl-prop-2-yn-1-one

Systemtic Name: ethanedioic acid; 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1-phenyl-prop-2-yn-1-one Openeye Name: 3-[1-(4-ethylpiperazin-1-yl)-3-isoquinolyl]-1-phenyl-prop-2-yn-1-one; oxalic acid CAS Name: 3-[1-(4-ethyl-1-piperazinyl)-3-isoquinolinyl]-1-phenyl-2-propyn-1-one; oxalic acid IUPAC Name: 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1-phenylprop-2-yn-1-one; oxalic acid Traditional Name: 3-[1-(4-ethylpiperazino)-3-isoquinolyl]-1-phenyl-prop-2-yn-1-one; oxalic acid Formula: C26H25N3O5 MolecularWeight: 459.4938

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C#CC(=O)C4=CC=CC=C4.C(=O)(C(=O)O)O

Isomeric SMILES

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C#CC(=O)C4=CC=CC=C4.C(=O)(C(=O)O)O

InChI

InChI=1S/C24H23N3O.C2H2O4/c1-2-26-14-16-27(17-15-26)24-22-11-7-6-10-20(22)18-21(25-24)12-13-23(28)19-8-4-3-5-9-19;3-1(4)2(5)6/h3-11,18H,2,14-17H2,1H3;(H,3,4)(H,5,6)