8UQ
Summary
| Name: | 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide |
| Formula: | C33 H42 Cl N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 564.158 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H42ClN3O3/c1-21-14-23-16-24(15-21)32-28(17-23)37-27-19-25(34)10-11-26(27)33(32)35-13-7-5-3-4-6-8-31(39)36-20-22-9-12-29(38)30(18-22)40-2/h9-12,18-19,21,23-24,38H,3-8,13-17,20H2,1-2H3,(H,35,37)(H,36,39)/t21-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | OMKWWMMJFOSSRE-OEMFJLHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O |
| SMILES | CACTVS | 3.385 | COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C[CH](C5)c24)ccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)[C@@H](C2)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)C(C1)C2 |
