1-[4-[3-[(1-adamantylamino)methyl]-7-methylsulfanyl-quinolin-2-yl]piperazin-1-yl]ethanone

Systemtic Name: 1-[4-[3-[(1-adamantylamino)methyl]-7-methylsulfanyl-quinolin-2-yl]piperazin-1-yl]ethanone Openeye Name: 1-[4-[3-[(1-adamantylamino)methyl]-7-methylsulfanyl-2-quinolyl]piperazin-1-yl]ethanone CAS Name: 1-[4-[3-[(1-adamantylamino)methyl]-7-(methylthio)-2-quinolinyl]-1-piperazinyl]ethanone IUPAC Name: 1-[4-[3-[(1-adamantylamino)methyl]-7-methylsulfanylquinolin-2-yl]piperazin-1-yl]ethanone Traditional Name: 1-[4-[3-[(1-adamantylamino)methyl]-7-(methylthio)-2-quinolyl]piperazino]ethanone Formula: C27H36N4OS MolecularWeight: 464.66594

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C2=C(C=C3C=CC(=CC3=N2)SC)CNC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC(=O)N1CCN(CC1)C2=C(C=C3C=CC(=CC3=N2)SC)CNC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H36N4OS/c1-18(32)30-5-7-31(8-6-30)26-23(12-22-3-4-24(33-2)13-25(22)29-26)17-28-27-14-19-9-20(15-27)11-21(10-19)16-27/h3-4,12-13,19-21,28H,5-11,14-17H2,1-2H3