6CH
Summary
| Name: | [(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate |
| Formula: | C23 H32 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 412.525 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | [(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H32N4O3/c1-4-10-24-23(28)30-15-18-12-17-9-11-27(18)14-20(17)22-13-21(25-26(22)2)16-5-7-19(29-3)8-6-16/h5-8,13,17-18,20H,4,9-12,14-15H2,1-3H3,(H,24,28)/t17-,18+,20-/m0/s1 |
| InChIKey | InChI | 1.03 | WHTNZQHPDMCEMQ-NSHGMRRFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(OC)cc4 |
| SMILES | CACTVS | 3.385 | CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH]2c3cc(nn3C)c4ccc(OC)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCCNC(=O)OCC1CC2CCN1CC2c3cc(nn3C)c4ccc(cc4)OC |
