79S
Summary
| Name: | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide |
| Formula: | C25 H28 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 444.529 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | AMJNKQADUVRGCR-GUXCAODWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[C@@H](C#N)C(=O)N(C)C)cc5 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H]1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)C[C@@H](C#N)C(=O)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1CCCCC1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)CC(C#N)C(=O)N(C)C |
