ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-(3-phenylprop-1-ynyl)isoquinoline

Systemtic Name: ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-(3-phenylprop-1-ynyl)isoquinoline Openeye Name: 1-(4-ethylpiperazin-1-yl)-3-(3-phenylprop-1-ynyl)isoquinoline; oxalic acid CAS Name: 1-(4-ethyl-1-piperazinyl)-3-(3-phenylprop-1-ynyl)isoquinoline; oxalic acid IUPAC Name: 1-(4-ethylpiperazin-1-yl)-3-(3-phenylprop-1-ynyl)isoquinoline; oxalic acid Traditional Name: 1-(4-ethylpiperazino)-3-(3-phenylprop-1-ynyl)isoquinoline; oxalic acid Formula: C26H27N3O4 MolecularWeight: 445.51028

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C#CCC4=CC=CC=C4.C(=O)(C(=O)O)O

Isomeric SMILES

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C#CCC4=CC=CC=C4.C(=O)(C(=O)O)O

InChI

InChI=1S/C24H25N3.C2H2O4/c1-2-26-15-17-27(18-16-26)24-23-14-7-6-12-21(23)19-22(25-24)13-8-11-20-9-4-3-5-10-20;3-1(4)2(5)6/h3-7,9-10,12,14,19H,2,11,15-18H2,1H3;(H,3,4)(H,5,6)