RJG
Summary
| Name: | (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one |
| Formula: | C16 H18 N2 O |
| Formal charge: | 0 |
| Formula weight: | 254.327 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | JTERCRHEKKZOFH-MEWXFMAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1C[C@H]2[C@H]3C[C@@H]4CNC[C@@]14[N@]3Cc5ccccc25 |
| SMILES | CACTVS | 3.385 | O=C1C[CH]2[CH]3C[CH]4CNC[C]14[N]3Cc5ccccc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C[N@]3[C@H]4[C@@H]2CC(=O)[C@@]35CNC[C@H]5C4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)CN3C4C2CC(=O)C35CNCC5C4 |
