(E)-12,13-dimethoxy-3-oxo-16-phenyl-2-(2-phenylhydrazineylidene)-3,4,10,16-tetrahydro-2H,9H-[1,2,4]triazino[2'',3'':1',6']pyrimido[5',4':5,6]pyrido[2,1-a]isoquinoline-15-carbonitrile | 1137166-89-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: (E)-12,13-dimethoxy-3-oxo-16-phenyl-2-(2-phenylhydrazineylidene)-3,4,10,16-tetrahydro-2H,9H-[1,2,4]triazino[2'',3'':1',6']pyrimido[5',4':5,6]pyrido[2,1-a]isoquinoline-15-carbonitrile
• CAS: 1137166-89-2
• 化学式: C₃₂H₂₆N₈O₃
• 分子量: 570.61
• InChiKey: BFTZKSBGRSDWCH-SMTCOIIISA-N

物化性质

• 熔点：
  190 °C(Solvent: Dimethylformamide)
• 密度：
  1.43±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.81
• 重原子数：
  43.0
• 可旋转键数：
  5.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  132.93
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  2-amino-1-imino-9,10-dimethoxy-13-phenyl-2,6,7,13-tetrahydro-1H-pyrimido[5',4':5,6]pyrido-[2,1-a]isoquinoline-12-carbonitrile 、 ethyl (phenylhydrazono)chloroacetate 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 18.0h， 以64%的产率得到(E)-12,13-dimethoxy-3-oxo-16-phenyl-2-(2-phenylhydrazineylidene)-3,4,10,16-tetrahydro-2H,9H-[1,2,4]triazino[2'',3'':1',6']pyrimido[5',4':5,6]pyrido[2,1-a]isoquinoline-15-carbonitrile
  参考文献：
  名称：

  Synthesis of Tetra- and Pentaheterocyclic Compounds Incorporated Isoquinoline Moiety

  摘要：

  7-Amino-2,3-dimethoxy-9-phenyl-5,6,9,6a-tetrahydropyridino[2,1-a]isoquinoline-8,10-dicarbonitrile 5 was prepared via Michael addition reaction of benzylidenemalononitrile 2 with isoquinoline-1-carbonitrile 1. Reaction of 5 with triethyl orthoformate and formamide led to the formation of the corresponding 4-ethoxymethylene and 4-aminopyrimidine derivatives of benzo[a]quinolizines 6 and 7, respectively. Compound 6 reacted with hydrazine to give imino-amino compound 8. The latter compound reacted with formic acid, triethyl orthoformate, acetic anhydride or benzoyl chloride to give the triazolopyrimidine derivatives 9, 10 and 11, respectively. Compound 8 reacted with hydrazonoyl halides 12, 13 and diethyl oxalate to give triazinopyrimidine and triazolopyrimidine derivatives 16, 17 and 20, respectively.

  DOI：

  10.3987/com-08-11481