A1BNM
Summary
| Name: | methyl (1S,3R,4S,6S,8M)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-(3-hydroxyphenyl)-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate |
| Formula: | C23 H29 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 395.495 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl (1S,3R,4S,6S,8M)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-(3-hydroxyphenyl)-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate |
| OpenEye OEToolkits | 3.1.0.0 | methyl (1~{S},3~{R},4~{S},6~{S})-2-[(1-ethylpyrazol-4-yl)methyl]-8-(3-hydroxyphenyl)-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCn1cc(CN2C3C=C(c4cccc(O)c4)C(C)(CC3C(=O)OC)C2C)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C23H29N3O3/c1-5-25-13-16(12-24-25)14-26-15(2)23(3)11-19(22(28)29-4)21(26)10-20(23)17-7-6-8-18(27)9-17/h6-10,12-13,15,19,21,27H,5,11,14H2,1-4H3/t15-,19+,21+,23-/m1/s1 |
| InChIKey | InChI | 1.06 | UYTUIDYFDZPUBD-LQIDWMMKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1cc(CN2[C@H](C)[C@@]3(C)C[C@@H]([C@@H]2C=C3c4cccc(O)c4)C(=O)OC)cn1 |
| SMILES | CACTVS | 3.385 | CCn1cc(CN2[CH](C)[C]3(C)C[CH]([CH]2C=C3c4cccc(O)c4)C(=O)OC)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCn1cc(cn1)CN2[C@@H]([C@]3(C[C@@H]([C@@H]2C=C3c4cccc(c4)O)C(=O)OC)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCn1cc(cn1)CN2C(C3(CC(C2C=C3c4cccc(c4)O)C(=O)OC)C)C |
