A1ABT
Summary
| Name: | (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one |
| Formula: | C14 H17 N3 O |
| Formal charge: | 0 |
| Formula weight: | 243.304 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one |
| OpenEye OEToolkits | 2.0.7 | (1~{S},10~{R})-8-methyl-8,12,16-triazatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-2,4,6-trien-13-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CCN2C3c4ccccc4N(C)CC3CN12 |
| InChI | InChI | 1.06 | InChI=1S/C14H17N3O/c1-15-8-10-9-17-13(18)6-7-16(17)14(10)11-4-2-3-5-12(11)15/h2-5,10,14H,6-9H2,1H3/t10-,14+/m1/s1 |
| InChIKey | InChI | 1.06 | YMPPAOWOIQRIMM-YGRLFVJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H]2CN3N(CCC3=O)[C@@H]2c4ccccc14 |
| SMILES | CACTVS | 3.385 | CN1C[CH]2CN3N(CCC3=O)[CH]2c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C[C@@H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC2CN3C(=O)CCN3C2c4c1cccc4 |
