TQS
Summary
| Name: | (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol |
| Formula: | C12 H17 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 235.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1 |
| InChIKey | InChI | 1.03 | ORUIQGBPSJFGIC-MDSNHJATSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24 |
| SMILES | CACTVS | 3.385 | CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c(on1)C3CC4CNCC4(C2O)N3C |
