NJC
Summary
| Name: | (2S,6R)-N-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-4-carboxamide |
| Formula: | C25 H35 Cl2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 496.47 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},6~{R})-~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H35Cl2N3O3/c1-17-11-25(12-18(2)33-17,29-21-5-3-20(27)4-6-21)23(32)28-16-19-13-24(14-19)7-9-30(10-8-24)22(31)15-26/h3-6,17-19,29H,7-16H2,1-2H3,(H,28,32)/t17-,18+,25+ |
| InChIKey | InChI | 1.06 | VKCPAUKDEASHHH-FLJMWOENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC(C[C@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)C3 |
| SMILES | CACTVS | 3.385 | C[CH]1CC(C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC(C[C@@H](O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(CC(O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl |
