ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-[6-(oxan-4-yl)pyridin-3-yl]isoquinoline

Systemtic Name: ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-[6-(oxan-4-yl)pyridin-3-yl]isoquinoline Openeye Name: 1-(4-ethylpiperazin-1-yl)-3-(6-tetrahydropyran-4-yl-3-pyridyl)isoquinoline; oxalic acid CAS Name: 1-(4-ethyl-1-piperazinyl)-3-[6-(4-oxanyl)-3-pyridinyl]isoquinoline; oxalic acid IUPAC Name: 1-(4-ethylpiperazin-1-yl)-3-[6-(oxan-4-yl)pyridin-3-yl]isoquinoline; oxalic acid Traditional Name: 1-(4-ethylpiperazino)-3-(6-tetrahydropyran-4-yl-3-pyridyl)isoquinoline; oxalic acid Formula: C27H32N4O5 MolecularWeight: 492.56678

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C4=CN=C(C=C4)C5CCOCC5.C(=O)(C(=O)O)O

Isomeric SMILES

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C4=CN=C(C=C4)C5CCOCC5.C(=O)(C(=O)O)O

InChI

InChI=1S/C25H30N4O.C2H2O4/c1-2-28-11-13-29(14-12-28)25-22-6-4-3-5-20(22)17-24(27-25)21-7-8-23(26-18-21)19-9-15-30-16-10-19;3-1(4)2(5)6/h3-8,17-19H,2,9-16H2,1H3;(H,3,4)(H,5,6)