methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-ethanoate

Systemtic Name: methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-ethanoate Openeye Name: methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]-2-cyanoacetic acid methyl ester IUPAC Name: methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-cyano-2-[3-(4-piperonylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetic acid methyl ester Formula: C24H24N5O4+ MolecularWeight: 446.47846

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H23N5O4/c1-31-24(30)17(13-25)22-23(27-19-5-3-2-4-18(19)26-22)29-10-8-28(9-11-29)14-16-6-7-20-21(12-16)33-15-32-20/h2-7,12,17H,8-11,14-15H2,1H3/p+1/t17-/m1/s1