N-(4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)butyl)-5-(4-((dimethylamino)methyl)-1H-1,2,3-triazol-1-yl)-2-methoxybenzamide | 1609428-80-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)butyl)-5-(4-((dimethylamino)methyl)-1H-1,2,3-triazol-1-yl)-2-methoxybenzamide
• 英文别名: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide
• CAS: 1609428-80-9
• 化学式: C₂₈H₃₈N₆O₄
• 分子量: 522.648
• InChiKey: BOQDDCJRPWRTEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  38
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  94
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5-碘水杨酸 在 copper(l) iodide 、 sodium azide 、 bathophenanthrolinedispufonic acid disodium salt 、 potassium carbonate 、 1-羟基苯并三唑 、 copper(II) sulfate 、 sodium ascorbate 、 N,N'-二环己基碳二亚胺 、 L-脯氨酸 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 生成 N-(4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)butyl)-5-(4-((dimethylamino)methyl)-1H-1,2,3-triazol-1-yl)-2-methoxybenzamide
  参考文献：
  名称：

  Synthesis and Structure–Activity Relationship Studies of Conformationally Flexible Tetrahydroisoquinolinyl Triazole Carboxamide and Triazole Substituted Benzamide Analogues as σ₂ Receptor Ligands

  摘要：

  Two novel classes of compounds targeting the sigma-2 (sigma(2)) receptor were synthesized, and their bioactivities to binding sigma(1) and sigma(2) receptors were measured. Four novel triazole carboxamide analogues, 24d, 24e, 24f, and 39c, demonstrated high affinity and selectivity for the sigma(2) receptor. These data suggest C-11-labeled versions of these compounds may be potential sigma(2)-selective radiotracers for imaging the proliferative status of solid tumors.

  DOI：

  10.1021/jm5001453

文献信息

• Synthesis and Structure–Activity Relationship Studies of Conformationally Flexible Tetrahydroisoquinolinyl Triazole Carboxamide and Triazole Substituted Benzamide Analogues as σ₂ Receptor Ligands
  作者：Suping Bai、Shihong Li、Jinbin Xu、Xin Peng、Kiran Sai、Wenhua Chu、Zhude Tu、Chenbo Zeng、Robert H. Mach

  DOI：10.1021/jm5001453

  日期：2014.5.22

  Two novel classes of compounds targeting the sigma-2 (sigma(2)) receptor were synthesized, and their bioactivities to binding sigma(1) and sigma(2) receptors were measured. Four novel triazole carboxamide analogues, 24d, 24e, 24f, and 39c, demonstrated high affinity and selectivity for the sigma(2) receptor. These data suggest C-11-labeled versions of these compounds may be potential sigma(2)-selective radiotracers for imaging the proliferative status of solid tumors.