9-methoxy-2-methyl-7H-isoindolo[2,1-b]isoquinolin-5-one | 1160616-62-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 9-methoxy-2-methyl-7H-isoindolo[2,1-b]isoquinolin-5-one
• CAS: 1160616-62-5
• 化学式: C₁₈H₁₅NO₂
• 分子量: 277.323
• InChiKey: JFGWBMWFVWMSJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methyl-2H-isoquinolin-1-one 在 甲基磺酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以32%的产率得到9-methoxy-2-methyl-7H-isoindolo[2,1-b]isoquinolin-5-one
  参考文献：
  名称：

  Structural modification of 3-arylisoquinolines to isoindolo[2,1-b]isoquinolinones for the development of novel topoisomerase 1 inhibitors with molecular docking study

  摘要：

  Isoindolo[2,1-b]isoquinolinones 9a-i were designed and synthesized as constrained forms of 3-arylisoquinolines through an intramolecular cyclization reaction. Among the synthesized compounds, 9d exhibited potent topoisomerase 1 inhibitory activity with cytotoxicities against three different tumor cell lines. A Surflex-dock docking study was performed to clarify the topoisomerase 1 inhibitory activity of 9d. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.042

文献信息

• Structural modification of 3-arylisoquinolines to isoindolo[2,1-b]isoquinolinones for the development of novel topoisomerase 1 inhibitors with molecular docking study
  作者：Hue Thi My Van、Won-Jea Cho

  DOI：10.1016/j.bmcl.2009.03.042

  日期：2009.5

  Isoindolo[2,1-b]isoquinolinones 9a-i were designed and synthesized as constrained forms of 3-arylisoquinolines through an intramolecular cyclization reaction. Among the synthesized compounds, 9d exhibited potent topoisomerase 1 inhibitory activity with cytotoxicities against three different tumor cell lines. A Surflex-dock docking study was performed to clarify the topoisomerase 1 inhibitory activity of 9d. (C) 2009 Elsevier Ltd. All rights reserved.