3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid

Systemtic Name: 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid Openeye Name: 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid CAS Name: 3-[[4-(3,3-dimethylbutyl)-1-piperazinyl]methyl]-2-phenyl-4-quinolinecarboxylic acid IUPAC Name: 3-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid Traditional Name: 3-[[4-(3,3-dimethylbutyl)piperazino]methyl]-2-phenyl-cinchoninic acid Formula: C27H33N3O2 MolecularWeight: 431.56982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CCN1CCN(CC1)CC2=C(C3=CC=CC=C3N=C2C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(C)(C)CCN1CCN(CC1)CC2=C(C3=CC=CC=C3N=C2C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H33N3O2/c1-27(2,3)13-14-29-15-17-30(18-16-29)19-22-24(26(31)32)21-11-7-8-12-23(21)28-25(22)20-9-5-4-6-10-20/h4-12H,13-19H2,1-3H3,(H,31,32)