1-[2-(dimethylamino)ethyl]-4-hydroxy-4-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrrolo[3,2-g]isoquinolin-9(4H)-one | 1182125-81-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1-[2-(dimethylamino)ethyl]-4-hydroxy-4-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrrolo[3,2-g]isoquinolin-9(4H)-one
• 英文别名: 1-[2-(Dimethylamino)ethyl]-4-hydroxy-4-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[3,2-g]isoquinolin-9-one
• CAS: 1182125-81-0
• 化学式: C₂₂H₃₀N₄O₃
• 分子量: 398.505
• InChiKey: YTFRIKOIPODUFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  81.8
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-[2-(dimethylamino)ethyl]-4-hydroxy-4-(piperidin-4-yl)-1H-pyrrolo[3,2-g]isoquinolin-9(4H)-one 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以54%的产率得到1-[2-(dimethylamino)ethyl]-4-hydroxy-4-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrrolo[3,2-g]isoquinolin-9(4H)-one
  参考文献：
  名称：

  Synthesis of anticancer compounds, III (Bioorg Med Chem Lett 17, 6091, 2007), carbinol derivatives of azanaphthoquinone annelated pyrroles

  摘要：

  A series of carbinols has been synthesized by attachment of different piperidinyl side chains to the quinone structure of azanaphthoquinone annelated pyrroles. The synthesized compounds were screened for their cytotoxic activities. Compared to previously published results, they exhibited only moderate activities, thus showing that the existence of the quinone moiety seems to be essential for anticancer activities of this group.

  DOI：

  10.1007/s00706-008-0024-3