7IQ
Summary
| Name: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one |
| Formula: | C14 H20 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 276.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one |
| OpenEye OEToolkits | 2.0.7 | (2~{R},6~{S})-11-[(3~{R})-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-dien-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2CCCC2n2nc(cc21)N1CCOCC1C |
| InChI | InChI | 1.03 | InChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1 |
| InChIKey | InChI | 1.03 | LQBRZKIUSVUXJP-OUAUKWLOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2cc3n(n2)[C@@H]4CCC[C@@H]4NC3=O |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc3n(n2)[CH]4CCC[CH]4NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc3n(n2)[C@@H]4CCC[C@@H]4NC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc3n(n2)C4CCCC4NC3=O |
