2-(5-((1-ethoxy-1-oxopropan-2-yl)oxy)-1-oxoisoquinolin-2(1H)-yl)acetic acid | 1030880-15-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-(5-((1-ethoxy-1-oxopropan-2-yl)oxy)-1-oxoisoquinolin-2(1H)-yl)acetic acid
• CAS: 1030880-15-9
• 化学式: C₁₆H₁₇NO₆
• 分子量: 319.314
• InChiKey: IPPOJPQOGWPVGP-UHFFFAOYSA-N

物化性质

• 沸点：
  552.8±50.0 °C(Predicted)
• 密度：
  1.312±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.42
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  94.83
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-(5-((1-ethoxy-1-oxopropan-2-yl)oxy)-1-oxoisoquinolin-2(1H)-yl)acetic acid 、 甲氧苯胺 在 4-二甲氨基吡啶 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 Ethyl 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
  参考文献：
  名称：

  Synthesis of small molecule inhibitors of the orphan nuclear receptor steroidogenic factor-1 (NR5A1) based on isoquinolinone scaffolds

  摘要：

  Three synthetic routes were developed for structure-activity relationship (SAR) studies of HTS-derived isoquinolinone inhibitor probes for the orphan nuclear receptor steroidogenic factor-1 (NR5A1). Among the new analogs reported herein, 31 and 32 have improved potency, lower cellular toxicity, and improved selectivity compared to the initial HTS-derived leads 1 and 2. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.027
• 作为产物：
  描述：

  Ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate 在 盐酸 作用下， 以 乙醚 、 乙醇 为溶剂， 生成 2-(5-((1-ethoxy-1-oxopropan-2-yl)oxy)-1-oxoisoquinolin-2(1H)-yl)acetic acid
  参考文献：
  名称：

  Synthesis of small molecule inhibitors of the orphan nuclear receptor steroidogenic factor-1 (NR5A1) based on isoquinolinone scaffolds

  摘要：

  Three synthetic routes were developed for structure-activity relationship (SAR) studies of HTS-derived isoquinolinone inhibitor probes for the orphan nuclear receptor steroidogenic factor-1 (NR5A1). Among the new analogs reported herein, 31 and 32 have improved potency, lower cellular toxicity, and improved selectivity compared to the initial HTS-derived leads 1 and 2. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.027