methyl (2S)-2-cyano-2-[3-(3-piperidin-1-ium-1-ylpropylamino)quinoxalin-2-yl]ethanoate

Systemtic Name: methyl (2S)-2-cyano-2-[3-(3-piperidin-1-ium-1-ylpropylamino)quinoxalin-2-yl]ethanoate Openeye Name: methyl (2S)-2-cyano-2-[3-(3-piperidin-1-ium-1-ylpropylamino)quinoxalin-2-yl]acetate CAS Name: (2S)-2-cyano-2-[3-[3-(1-piperidin-1-iumyl)propylamino]-2-quinoxalinyl]acetic acid methyl ester IUPAC Name: methyl (2S)-2-cyano-2-[3-(3-piperidin-1-ium-1-ylpropylamino)quinoxalin-2-yl]acetate Traditional Name: (2S)-2-cyano-2-[3-(3-piperidin-1-ium-1-ylpropylamino)quinoxalin-2-yl]acetic acid methyl ester Formula: C20H26N5O2+ MolecularWeight: 368.45274

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1NCCC[NH+]3CCCCC3

Isomeric SMILES

COC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1NCCC[NH+]3CCCCC3

InChI

InChI=1S/C20H25N5O2/c1-27-20(26)15(14-21)18-19(24-17-9-4-3-8-16(17)23-18)22-10-7-13-25-11-5-2-6-12-25/h3-4,8-9,15H,2,5-7,10-13H2,1H3,(H,22,24)/p+1/t15-/m1/s1