A1ISP
Summary
| Name: | 2-[(3S)-2,6-bis(oxidanylidene)piperidin-3-yl]-5-[(1S,2R,5S)-2-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]isoindole-1,3-dione |
| Formula: | C22 H26 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 410.466 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-[(1~{S},2~{R},5~{S})-2-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]isoindole-1,3-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H26N4O4/c1-2-23-16-7-4-12-5-8-17(16)25(12)13-3-6-14-15(11-13)22(30)26(21(14)29)18-9-10-19(27)24-20(18)28/h3,6,11-12,16-18,23H,2,4-5,7-10H2,1H3,(H,24,27,28)/t12-,16+,17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | QAKJEKTXKXAPBP-LSZYVWPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN[C@@H]1CC[C@H]2CC[C@@H]1N2c3ccc4C(=O)N([C@H]5CCC(=O)NC5=O)C(=O)c4c3 |
| SMILES | CACTVS | 3.385 | CCN[CH]1CC[CH]2CC[CH]1N2c3ccc4C(=O)N([CH]5CCC(=O)NC5=O)C(=O)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN[C@@H]1CC[C@H]2CC[C@@H]1N2c3ccc4c(c3)C(=O)N(C4=O)[C@H]5CCC(=O)NC5=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC1CCC2CCC1N2c3ccc4c(c3)C(=O)N(C4=O)C5CCC(=O)NC5=O |
