9DB
Summary
| Name: | (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide |
| Formula: | C22 H25 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 419.48 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | NDEXUOWTGYUVGA-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc5C(=O)NN=Cc2c35 |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2[nH]c3cc(NC(=O)[CH](N)C4CCCCC4)cc5C(=O)NN=Cc2c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)[C@@H](C5CCCCC5)N)C(=O)NN=C3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)C(C5CCCCC5)N)C(=O)NN=C3 |
