bis(6-ethoxy-5-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methane | 1429254-25-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: bis(6-ethoxy-5-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methane
• CAS: 1429254-25-0
• 化学式: C₂₅H₃₄N₂O₄
• 分子量: 426.556
• InChiKey: RVHZEDZOQZEPKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  31.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  43.4
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  bis(6-ethoxy-5-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methane 在 盐酸 、 碳酸氢钠 作用下， 以 水 、 异丙醇 为溶剂， 反应 66.5h， 生成 6-(6-ethoxy-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methylpyridin-2-yl)pyridine-3-carboxamide
  参考文献：
  名称：

  SAR Based Design of Nicotinamides as a Novel Class of Androgen Receptor Antagonists for Prostate Cancer

  摘要：

  Molecular knowledge of pure antagonism and systematic SAR study offered a direction for structural optimization of DIMN to provide nicotinamides as a novel series of AR antagonists. Nicotinamides with extended linear scaffold bearing sterically bulky alkoxy groups on isoquinoline end were synthesized for H12 displacement AR binding affinity and molecular basis of antiandrogenic effect establish the optimized derivatives, 7au and 7bb, as promising candidates of second generation AR antagonists for advanced prostate cancer.

  DOI：

  10.1021/jm3014103
• 作为产物：
  描述：

  1-ethoxy-2-methoxy-3-(2-nitro-vinyl)benzene 在 盐酸 、 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 13.0h， 生成 bis(6-ethoxy-5-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methane
  参考文献：
  名称：

  SAR Based Design of Nicotinamides as a Novel Class of Androgen Receptor Antagonists for Prostate Cancer

  摘要：

  Molecular knowledge of pure antagonism and systematic SAR study offered a direction for structural optimization of DIMN to provide nicotinamides as a novel series of AR antagonists. Nicotinamides with extended linear scaffold bearing sterically bulky alkoxy groups on isoquinoline end were synthesized for H12 displacement AR binding affinity and molecular basis of antiandrogenic effect establish the optimized derivatives, 7au and 7bb, as promising candidates of second generation AR antagonists for advanced prostate cancer.

  DOI：

  10.1021/jm3014103