A1IIM
Summary
| Name: | 4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one |
| Formula: | C26 H35 N9 O |
| Formal charge: | 0 |
| Formula weight: | 489.616 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H35N9O/c1-19(35-18-24(30-31-35)23-15-27-16-25(29-23)32-9-2-3-10-32)34-12-8-22(13-26(34)36)33-11-4-5-21(17-33)28-14-20-6-7-20/h8,12-13,15-16,18-21,28H,2-7,9-11,14,17H2,1H3/t19-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | XAKADZHTXYWSEG-TZIWHRDSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@H](C5)NCC6CC6 |
| SMILES | CACTVS | 3.385 | C[CH](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[CH](C5)NCC6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@H](C5)NCC6CC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCCC(C5)NCC6CC6 |
