ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-2-(3-propan-2-yloxypropyl)-3-pyridin-3-yl-1H-isoquinoline

Systemtic Name: ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-2-(3-propan-2-yloxypropyl)-3-pyridin-3-yl-1H-isoquinoline Openeye Name: 1-(4-ethylpiperazin-1-yl)-2-(3-isopropoxypropyl)-3-(3-pyridyl)-1H-isoquinoline; oxalic acid CAS Name: 1-(4-ethyl-1-piperazinyl)-2-(3-propan-2-yloxypropyl)-3-(3-pyridinyl)-1H-isoquinoline; oxalic acid IUPAC Name: 1-(4-ethylpiperazin-1-yl)-2-(3-propan-2-yloxypropyl)-3-pyridin-3-yl-1H-isoquinoline; oxalic acid Traditional Name: 1-(4-ethylpiperazino)-2-(3-isopropoxypropyl)-3-(3-pyridyl)-1H-isoquinoline; oxalic acid Formula: C28H38N4O5 MolecularWeight: 510.62512

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2C3=CC=CC=C3C=C(N2CCCOC(C)C)C4=CN=CC=C4.C(=O)(C(=O)O)O

Isomeric SMILES

CCN1CCN(CC1)C2C3=CC=CC=C3C=C(N2CCCOC(C)C)C4=CN=CC=C4.C(=O)(C(=O)O)O

InChI

InChI=1S/C26H36N4O.C2H2O4/c1-4-28-14-16-29(17-15-28)26-24-11-6-5-9-22(24)19-25(23-10-7-12-27-20-23)30(26)13-8-18-31-21(2)3;3-1(4)2(5)6/h5-7,9-12,19-21,26H,4,8,13-18H2,1-3H3;(H,3,4)(H,5,6)