3-[[4-(N-cyano-C-pyrrolidin-1-yl-carbonimidoyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid

Systemtic Name: 3-[[4-(N-cyano-C-pyrrolidin-1-yl-carbonimidoyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid Openeye Name: 3-[[4-(N-cyano-C-pyrrolidin-1-yl-carbonimidoyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid CAS Name: 3-[[4-[cyanoimino(1-pyrrolidinyl)methyl]-1-piperazinyl]methyl]-2-phenyl-4-quinolinecarboxylic acid IUPAC Name: 3-[[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid Traditional Name: 3-[[4-(N-cyano-C-pyrrolidino-carbonimidoyl)piperazino]methyl]-2-phenyl-cinchoninic acid Formula: C27H28N6O2 MolecularWeight: 468.55022

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=NC#N)N2CCN(CC2)CC3=C(C4=CC=CC=C4N=C3C5=CC=CC=C5)C(=O)O

Isomeric SMILES

C1CCN(C1)C(=NC#N)N2CCN(CC2)CC3=C(C4=CC=CC=C4N=C3C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C27H28N6O2/c28-19-29-27(32-12-6-7-13-32)33-16-14-31(15-17-33)18-22-24(26(34)35)21-10-4-5-11-23(21)30-25(22)20-8-2-1-3-9-20/h1-5,8-11H,6-7,12-18H2,(H,34,35)