6-[4-(1-azanylpropyl)-4-(thian-4-yl)cyclohexyl]oxy-7-chloranyl-2H-isoquinolin-1-one

Systemtic Name: 6-[4-(1-azanylpropyl)-4-(thian-4-yl)cyclohexyl]oxy-7-chloranyl-2H-isoquinolin-1-one Openeye Name: 6-[4-(1-aminopropyl)-4-tetrahydrothiopyran-4-yl-cyclohexoxy]-7-chloro-2H-isoquinolin-1-one CAS Name: 6-[4-(1-aminopropyl)-4-(4-thianyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one IUPAC Name: 6-[4-(1-aminopropyl)-4-(thian-4-yl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one Traditional Name: 6-[4-(1-aminopropyl)-4-tetrahydrothiopyran-4-yl-cyclohexoxy]-7-chloro-isocarbostyril Formula: C23H31ClN2O2S MolecularWeight: 435.02244

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C1(CCC(CC1)OC2=C(C=C3C(=C2)C=CNC3=O)Cl)C4CCSCC4)N

Isomeric SMILES

CCC(C1(CCC(CC1)OC2=C(C=C3C(=C2)C=CNC3=O)Cl)C4CCSCC4)N

InChI

InChI=1S/C23H31ClN2O2S/c1-2-21(25)23(16-6-11-29-12-7-16)8-3-17(4-9-23)28-20-13-15-5-10-26-22(27)18(15)14-19(20)24/h5,10,13-14,16-17,21H,2-4,6-9,11-12,25H2,1H3,(H,26,27)