3-[1-[3-(3-carbamimidoylphenyl)-2-oxidanylidene-quinoxalin-1-yl]pentyl]piperidine-4-carboxylic acid

Systemtic Name: 3-[1-[3-(3-carbamimidoylphenyl)-2-oxidanylidene-quinoxalin-1-yl]pentyl]piperidine-4-carboxylic acid Openeye Name: 3-[1-[3-(3-carbamimidoylphenyl)-2-oxo-quinoxalin-1-yl]pentyl]piperidine-4-carboxylic acid CAS Name: 3-[1-[3-(3-carbamimidoylphenyl)-2-oxo-1-quinoxalinyl]pentyl]-4-piperidinecarboxylic acid IUPAC Name: 3-[1-[3-(3-carbamimidoylphenyl)-2-oxoquinoxalin-1-yl]pentyl]piperidine-4-carboxylic acid Traditional Name: 3-[1-[3-(3-amidinophenyl)-2-keto-quinoxalin-1-yl]pentyl]isonipecotic acid Formula: C26H31N5O3 MolecularWeight: 461.55604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1CNCCC1C(=O)O)N2C3=CC=CC=C3N=C(C2=O)C4=CC(=CC=C4)C(=N)N

Isomeric SMILES

CCCCC(C1CNCCC1C(=O)O)N2C3=CC=CC=C3N=C(C2=O)C4=CC(=CC=C4)C(=N)N

InChI

InChI=1S/C26H31N5O3/c1-2-3-10-21(19-15-29-13-12-18(19)26(33)34)31-22-11-5-4-9-20(22)30-23(25(31)32)16-7-6-8-17(14-16)24(27)28/h4-9,11,14,18-19,21,29H,2-3,10,12-13,15H2,1H3,(H3,27,28)(H,33,34)