A1CTX
Summary
| Name: | (1R,3r,5S)-3-hydroxy-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide |
| Formula: | C16 H19 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 313.354 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3r,5S)-3-hydroxy-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},5~{S})-3-oxidanyl-~{N}-(3-pyridin-2-yl-1~{H}-pyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CC2CCC(C1)N2C(=O)Nc1c[NH]nc1c1ncccc1 |
| InChI | InChI | 1.06 | InChI=1S/C16H19N5O2/c22-12-7-10-4-5-11(8-12)21(10)16(23)19-14-9-18-20-15(14)13-3-1-2-6-17-13/h1-3,6,9-12,22H,4-5,7-8H2,(H,18,20)(H,19,23)/t10-,11+,12+ |
| InChIKey | InChI | 1.06 | IIMVWCQYCQRIGG-GDNZZTSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)Nc3c[nH]nc3c4ccccn4 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH]2CC[CH](C1)N2C(=O)Nc3c[nH]nc3c4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)c2c(c[nH]n2)NC(=O)N3[C@@H]4CC[C@H]3CC(C4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)c2c(c[nH]n2)NC(=O)N3C4CCC3CC(C4)O |
