E33

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Summary

Name:(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
Formula:C19 H28 N2 O3 S
Formal charge:0
Molecular weight:364.502 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyInChI1.03UMGBFFAJXFXOIL-AYOQOUSVSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@H]3C[C@H]12
SMILESCACTVS3.385CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12
SMILES_CANONICALOpenEye OEToolkits2.0.7CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3c4ccc(cc4CCN3C2)OC
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)OC