U3I
Summary
| Name: | (3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione |
| Formula: | C22 H29 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 399.483 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[6-[(1~{R})-1-[(2~{R})-1-ethylpiperidin-2-yl]ethoxy]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCN1CCCCC1C(C)Oc1cc2CN(C3CCC(=O)NC3=O)C(=O)c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C22H29N3O4/c1-3-24-11-5-4-6-18(24)14(2)29-16-7-8-17-15(12-16)13-25(22(17)28)19-9-10-20(26)23-21(19)27/h7-8,12,14,18-19H,3-6,9-11,13H2,1-2H3,(H,23,26,27)/t14-,18-,19+/m1/s1 |
| InChIKey | InChI | 1.06 | FVZCFUKXGUUDBQ-ZMYBRWDISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCCC[C@@H]1[C@@H](C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O |
| SMILES | CACTVS | 3.385 | CCN1CCCC[CH]1[CH](C)Oc2ccc3C(=O)N(Cc3c2)[CH]4CCC(=O)NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1CCCC[C@@H]1[C@@H](C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CCCCC1C(C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O |
