[(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate

Systemtic Name: [(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate Openeye Name: [(1S)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-(2-furyl)quinoline-4-carboxylate CAS Name: 2-(2-furanyl)-4-quinolinecarboxylic acid [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate Traditional Name: 2-(2-furyl)cinchoninic acid [(1S)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C27H28N2O4 MolecularWeight: 444.52222

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=CO6

Isomeric SMILES

C[C@@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=CO6

InChI

InChI=1S/C27H28N2O4/c1-16(25(30)29-27-13-17-9-18(14-27)11-19(10-17)15-27)33-26(31)21-12-23(24-7-4-8-32-24)28-22-6-3-2-5-20(21)22/h2-8,12,16-19H,9-11,13-15H2,1H3,(H,29,30)/t16-,17?,18?,19?,27?/m0/s1