8U2
Summary
| Name: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide |
| Formula: | C32 H37 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 589.128 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/C32H37ClN6O3/c1-42-29-14-20(5-8-28(29)40)17-35-30(41)16-24-18-39(38-37-24)9-3-2-4-19-10-21-12-22(11-19)31-27(13-21)36-26-15-23(33)6-7-25(26)32(31)34/h5-8,14-15,18-19,21-22,40H,2-4,9-13,16-17H2,1H3,(H2,34,36)(H,35,41)/t19-,21+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | ACGLNWGWENJFEC-BAGYTPMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CNC(=O)Cc2cn(CCCC[C@@H]3C[C@H]4C[C@@H](C3)c5c(N)c6ccc(Cl)cc6nc5C4)nn2)ccc1O |
| SMILES | CACTVS | 3.385 | COc1cc(CNC(=O)Cc2cn(CCCC[CH]3C[CH]4C[CH](C3)c5c(N)c6ccc(Cl)cc6nc5C4)nn2)ccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCCCC3CC4Cc5c(c(c6ccc(cc6n5)Cl)N)C(C4)C3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCCCC3CC4Cc5c(c(c6ccc(cc6n5)Cl)N)C(C4)C3 |
