6-azanyl-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 6-azanyl-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid CAS Name: 6-amino-7-[4-(1H-benzimidazol-2-yl)-1-piperazinyl]-1-methyl-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid Traditional Name: 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazino]-4-keto-1-methyl-quinoline-3-carboxylic acid Formula: C22H22N6O3 MolecularWeight: 418.44848

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC5=CC=CC=C5N4)N)C(=O)O

Isomeric SMILES

CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC5=CC=CC=C5N4)N)C(=O)O

InChI

InChI=1S/C22H22N6O3/c1-26-12-14(21(30)31)20(29)13-10-15(23)19(11-18(13)26)27-6-8-28(9-7-27)22-24-16-4-2-3-5-17(16)25-22/h2-5,10-12H,6-9,23H2,1H3,(H,24,25)(H,30,31)