1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid 4-nitro-phenyl ester | 293735-38-3

• 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: 1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid 4-nitro-phenyl ester
• CAS: 293735-38-3
• 化学式: C₂₄H₂₅N₃O₈
• 分子量: 483.478
• InChiKey: GURLTZDULVTZLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  139.12
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid 4-nitro-phenyl ester 在 盐酸 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 反应 3.0h， 生成 1-aminomethyl-6,7-dimethoxy-isoquinoline-4-carboxylic acid propylamide
  参考文献：
  名称：

  1-Aminomethylisoquinoline-4-carboxylates as novel dipeptidylpeptidase IV inhibitors

  摘要：

  Structure-activity relationship within a series of 1-aminoalkylisoquinoline-4-carboxylates as inhibitors of DPP-IV is described. A primary aminomethyl group is required to maintain biological activity. Substitution of the isoquinoline at the 6- and 8-positions with methoxy groups increases potency to 53 times that of the lead compound SDZ 029-576. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00286-9
• 作为产物：
  描述：

  1-(tert-butoxycarbonylaminomethyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid ethyl ester 在 吡啶 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 36.0h， 生成 1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid 4-nitro-phenyl ester
  参考文献：
  名称：

  1-Aminomethylisoquinoline-4-carboxylates as novel dipeptidylpeptidase IV inhibitors

  摘要：

  Structure-activity relationship within a series of 1-aminoalkylisoquinoline-4-carboxylates as inhibitors of DPP-IV is described. A primary aminomethyl group is required to maintain biological activity. Substitution of the isoquinoline at the 6- and 8-positions with methoxy groups increases potency to 53 times that of the lead compound SDZ 029-576. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00286-9