YPS
Summary
| Name: | (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide |
| Formula: | C26 H38 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 410.592 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{R},7~{R})-~{N}-(4-azanylcyclohexyl)-3-(ethoxymethyl)-5-phenyl-adamantane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCC(N)CC1)C12CC3CC(CC(COCC)(C3)C1)(C2)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C26H38N2O2/c1-2-30-18-24-12-19-13-25(15-24,20-6-4-3-5-7-20)17-26(14-19,16-24)23(29)28-22-10-8-21(27)9-11-22/h3-7,19,21-22H,2,8-18,27H2,1H3,(H,28,29)/t19-,21-,22-,24-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | QUVAMRWCRBWKIJ-OKWRYAMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5 |
| SMILES | CACTVS | 3.385 | CCOC[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5 |
