7C6
Summary
| Name: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one |
| Formula: | C19 H19 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 401.436 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one |
| OpenEye OEToolkits | 2.0.6 | (3~{S},3~{a}~{S},9~{b}~{S})-2-(1,3-benzodioxol-5-ylsulfonyl)-3,5-dimethyl-1,3,3~{a},9~{b}-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC3C2C(N(C)c1ccncc1C2CN3S(c4ccc5c(c4)OCO5)(=O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H19N3O5S/c1-11-18-14(13-8-20-6-5-15(13)21(2)19(18)23)9-22(11)28(24,25)12-3-4-16-17(7-12)27-10-26-16/h3-8,11,14,18H,9-10H2,1-2H3/t11-,14+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | MXNQASHPCAMJHG-UCMVZMLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H]2[C@H](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2[CH](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@@H]2[C@H](CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2C(CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C |
