K6C
4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
| Created: | 2023-08-10 |
| Last modified: | 2024-04-24 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 61 |
| Chiral Atom Count | 0 |
| Bond Count | 64 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide |
| Systematic Name (OpenEye OEToolkits) | 4-[2-[4-[6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]-~{N},~{N}-dimethyl-benzamide |
| Formula | C26 H27 N5 O3 |
| Molecular Weight | 457.524 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(cc4)C(=O)N(C)C)nn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4cc(ccc4OC)OC |
| Canonical SMILES | CACTVS | 3.385 | COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(cc4)C(=O)N(C)C)nn3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4cc(ccc4OC)OC |
| InChI | InChI | 1.06 | InChI=1S/C26H27N5O3/c1-30(2)26(32)19-7-5-18(6-8-19)13-14-31-17-24(28-29-31)20-9-11-23(27-16-20)22-15-21(33-3)10-12-25(22)34-4/h5-12,15-17H,13-14H2,1-4H3 |
| InChIKey | InChI | 1.06 | IWENWSLJIVZDTH-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 171362239 |
