A1A5I
Summary
| Name: | (3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione |
| Formula: | C21 H27 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 385.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[6-[(3~{R},6~{S})-1-ethyl-6-methyl-piperidin-3-yl]oxy-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCN1CC(Oc2cc3CN(C4CCC(=O)NC4=O)C(=O)c3cc2)CCC1C |
| InChI | InChI | 1.06 | InChI=1S/C21H27N3O4/c1-3-23-12-16(5-4-13(23)2)28-15-6-7-17-14(10-15)11-24(21(17)27)18-8-9-19(25)22-20(18)26/h6-7,10,13,16,18H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)/t13-,16+,18-/m0/s1 |
| InChIKey | InChI | 1.06 | IHBGNCYMSRWSLK-XCRHUMRWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O |
| SMILES | CACTVS | 3.385 | CCN1C[CH](CC[CH]1C)Oc2ccc3C(=O)N(Cc3c2)[CH]4CCC(=O)NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CC(CCC1C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O |
