E3F
Summary
| Name: | (8~{a}~{R},12~{a}~{S},13~{a}~{S})-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 |
| Formula weight: | 364.502 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (8~{a}~{R},12~{a}~{S},13~{a}~{S})-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
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=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 |
| InChIKey | InChI | 1.03 | UMGBFFAJXFXOIL-MNEFBYGVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]12 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3c4ccc(cc4CCN3C2)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)OC |
