A1EQU
Summary
| Name: | (~{S})-[(1~{S},2~{R},4~{S},5~{R})-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-3-[4-(2-phenylhydrazinyl)phenyl]quinolin-4-yl]methanol |
| Formula: | C32 H34 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 506.638 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{S})-[(1~{S},2~{R},4~{S},5~{R})-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-3-[4-(2-phenylhydrazinyl)phenyl]quinolin-4-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H34N4O2/c1-3-21-20-36-16-15-23(21)17-30(36)32(37)31-27-18-26(38-2)13-14-29(27)33-19-28(31)22-9-11-25(12-10-22)35-34-24-7-5-4-6-8-24/h3-14,18-19,21,23,30,32,34-35,37H,1,15-17,20H2,2H3/t21-,23-,30+,32+/m0/s1 |
| InChIKey | InChI | 1.06 | LTJSDVHRLKFWET-XZQAOSSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2ncc(c3ccc(NNc4ccccc4)cc3)c([C@H](O)[C@H]5C[C@@H]6CC[N@]5C[C@@H]6C=C)c2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2ncc(c3ccc(NNc4ccccc4)cc3)c([CH](O)[CH]5C[CH]6CC[N]5C[CH]6C=C)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)c(c(cn2)c3ccc(cc3)NNc4ccccc4)[C@@H]([C@H]5C[C@@H]6CC[N@]5C[C@@H]6C=C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)c(c(cn2)c3ccc(cc3)NNc4ccccc4)C(C5CC6CCN5CC6C=C)O |
