(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-N-butyl-2-cyano-ethanamide

Systemtic Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-N-butyl-2-cyano-ethanamide Openeye Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-N-butyl-2-cyano-acetamide CAS Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-quinoxalinyl]-N-butyl-2-cyanoacetamide IUPAC Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide Traditional Name: (2S)-N-butyl-2-cyano-2-[3-(4-piperonylpiperazino)quinoxalin-2-yl]acetamide Formula: C27H30N6O3 MolecularWeight: 486.5655

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCCCNC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H30N6O3/c1-2-3-10-29-27(34)20(16-28)25-26(31-22-7-5-4-6-21(22)30-25)33-13-11-32(12-14-33)17-19-8-9-23-24(15-19)36-18-35-23/h4-9,15,20H,2-3,10-14,17-18H2,1H3,(H,29,34)/t20-/m1/s1