16,17-Dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile | 1137166-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 16,17-Dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile
• 英文别名: 16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile
• CAS: 1137166-86-9
• 化学式: C₃₁H₂₄N₆O₂
• 分子量: 512.571
• InChiKey: MBVWAOAGTDETMQ-UHFFFAOYSA-N

物化性质

• 熔点：
  276 °C(Solvent: Dimethylformamide)
• 密度：
  1.36±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  39
• 可旋转键数：
  4
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  88.6
• 氢给体数：
  0
• 氢受体数：
  7

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 、 苯甲酰氯 在 吡啶 作用下， 反应 4.0h， 以65%的产率得到16,17-Dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-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