methyl N-cyano-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbimidothioate | 863178-84-1

• 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: methyl N-cyano-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbimidothioate
• CAS: 863178-84-1
• 化学式: C₂₃H₂₇N₃O₄S
• 分子量: 441.551
• InChiKey: AQGPYULOAGCVST-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.06
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  76.31
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  辛胺 、 methyl N-cyano-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbimidothioate 以 甲苯 为溶剂， 反应 72.0h， 以34%的产率得到1-(3,4-dimethoxybenzyl)-2-(N′-cyano-N-octylguanino)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
  参考文献：
  名称：

  Design and synthesis of tetrahydroisoquinoline derivatives as potential multidrug resistance reversal agents in cancer

  摘要：

  Exploration for new MDR-modulator utilizing tetrahydroisoquinoline as scaffold disclosed 6,7-dimethoxy1-(3,4-dimethoxy)benzyl-2-(N-n-octyl-N'-cyano)guanyl-1,2,3,4-tetrahydroisoquinoline (7) as a readily accessible medicinal lead. Compound 7 possessed potent MDR reversal activity in the range of the reference compound verapamil, and had not cardiovascular activity compared to verapamil. Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.082
• 作为产物：
  描述：

  N-氰亚胺基-S,S-二硫代碳酸二甲酯 、 1,2,3,4-四氢罂粟碱 以 甲苯 为溶剂， 反应 50.0h， 以22%的产率得到methyl N-cyano-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbimidothioate
  参考文献：
  名称：

  Design and synthesis of tetrahydroisoquinoline derivatives as potential multidrug resistance reversal agents in cancer

  摘要：

  Exploration for new MDR-modulator utilizing tetrahydroisoquinoline as scaffold disclosed 6,7-dimethoxy1-(3,4-dimethoxy)benzyl-2-(N-n-octyl-N'-cyano)guanyl-1,2,3,4-tetrahydroisoquinoline (7) as a readily accessible medicinal lead. Compound 7 possessed potent MDR reversal activity in the range of the reference compound verapamil, and had not cardiovascular activity compared to verapamil. Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.082