A1III
Summary
| Name: | 4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-[5-(dimethylamino)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]pyridin-2-one |
| Formula: | C25 H34 N8 O |
| Formal charge: | 0 |
| Formula weight: | 462.59 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-[5-(dimethylamino)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H34N8O/c1-18(33-17-24(28-29-33)20-11-23(30(2)3)15-26-14-20)32-10-8-22(12-25(32)34)31-9-4-5-21(16-31)27-13-19-6-7-19/h8,10-12,14-15,17-19,21,27H,4-7,9,13,16H2,1-3H3/t18-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | SIMGHJKPZKGPGZ-WIYYLYMNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](n1cc(nn1)c2cncc(c2)N(C)C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CC5 |
| SMILES | CACTVS | 3.385 | C[CH](n1cc(nn1)c2cncc(c2)N(C)C)N3C=CC(=CC3=O)N4CCC[CH](C4)NCC5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](n1cc(nn1)c2cc(cnc2)N(C)C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(n1cc(nn1)c2cc(cnc2)N(C)C)N3C=CC(=CC3=O)N4CCCC(C4)NCC5CC5 |
