9-ethyl-3-methyl-12-{2-{(1, 2, 3, 4-tetrahydro-1-oxo-5-isoquinolinyl)oxy} ethyl}-9H-imidazo[1, 2-d] dipyrido[2,3-b:3',2'-f][1,4] diazepine

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 9-ethyl-3-methyl-12-{2-{(1, 2, 3, 4-tetrahydro-1-oxo-5-isoquinolinyl)oxy} ethyl}-9H-imidazo[1, 2-d] dipyrido[2,3-b:3',2'-f][1,4] diazepine
• 英文别名: 1(2H)-Isoquinolinone, 5-[2-(9-ethyl-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepin-12-yl)ethoxy]-3,4-dihydro-；5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
• 化学式: C₂₇H₂₆N₆O₂
• 分子量: 466.542
• InChiKey: APAKTIBLUZBMKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  85.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-(13-Ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethanol 、 5-羟基-3,4-二氢-2H-异喹啉-1-酮 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以28%的产率得到9-ethyl-3-methyl-12-{2-{(1, 2, 3, 4-tetrahydro-1-oxo-5-isoquinolinyl)oxy} ethyl}-9H-imidazo[1, 2-d] dipyrido[2,3-b:3',2'-f][1,4] diazepine
  参考文献：
  名称：

  [EN] NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
  [FR] INHIBITEURS NON NUCLEOSIDIQUES DE LA TRANSCRIPTASE INVERSE

  摘要：

  由以下公式表示的化合物，其中R1为H、卤素、(C1-4)烷基、O(C1-4)烷基和卤代烷基；R2为H或甲基；R3为H或(C1-4)烷基；R4为H或(C1-4)烷基；R5为(C1-4)烷基、(C1-4)烷基(C3-7)环烷基或(C3-7)环烷基；W为具有从N或S中选择的一个或两个杂原子的融合苯基5或6成员杂环；或W为苯基、1,1'-联苯、2,3-二氢-1H-茚烯、1,2,3,4-四氢萘基或萘基；所述的W可以选择地被(C1-4)烷基取代，而该烷基可以选择地被羧基或(C1-4)烷氧羰基取代，或其盐或酯。这些化合物对HIV的野生型、单突变株和双突变株具有抑制活性。

  公开号：

  WO2004026875A1

文献信息

• NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
  申请人：BOEHRINGER INGELHEIM (CANADA) LTD.

  公开号：EP1543006A1

  公开（公告）日：2005-06-22
• Non-nucleoside reverse transcriptase inhibitors
  申请人：Boehringer Ingelheim (Canada) Ltd.

  公开号：US20040132723A1

  公开（公告）日：2004-07-08

  Compounds represented by formula 1 : 1 wherein R 1 is H, halogen, (C 1-4 )alkyl, O(C 1-4 )alkyl, and haloalkyl; R 2 is H or methyl; R 3 is H or (C 1-4 )alkyl; R 4 is H or (C 1-4 )alkyl; R 5 is (C 1-4 )alkyl, (C 1-4 )alkyl(C 3-7 )cyclo-alkyl or (C 3-7 )cycloalkyl; and W is a fused phenyl-5 or 6-membered heterocycle having one or two heteroatoms selected from N or S; or W is phenyl, 1,1′-biphenyl, 2,3-dihydro-1H-indene, 1,2,3,4-tetrahydronaphthyl, or naphthyl; said W being optionally substituted with (C 1-4 )alkyl, which in turn can be optionally substituted with a carboxy or (C 1-4 )alkoxycarbonyl, or a salt or ester thereof. The compounds have inhibitory activity against Wild Type, single and double mutant strains of HIV.
• US7273861B2
  申请人：——

  公开号：US7273861B2

  公开（公告）日：2007-09-25
• [EN] NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] INHIBITEURS NON NUCLEOSIDIQUES DE LA TRANSCRIPTASE INVERSE
  申请人：BOEHRINGER INGELHEIM CA LTD

  公开号：WO2004026875A1

  公开（公告）日：2004-04-01

  Compounds represented by formula (1), wherein R1 is H, halogen, (C1-4)alkyl, O(C1-4)alkyl, and haloalkyl; R2 is H or methyl; R3 is H or (C1-4)alkyl; R4 is H or (C1-4)alkyl; R5 is (C1-4)alkyl, (C1-4)alkyl(C3-7)cyclo-alkyl or (C3-7)cycloalkyl; and W is a fused phenyl-5 or 6-membered heterocycle having one or two heteroatoms selected from N or S; or W is phenyl, 1,1'-biphenyl, 2, 3-dihydro-1H-indene, 1, 2, 3, 4-tetrahydronaphthyl, or naphthyl; said W being optionally substituted with (C1-4)alkyl, which in turn can be optionally substituted with a carboxy or (C1-4)alkoxycarbonyl, or a salt or ester thereof. The compounds have inhibitory activity against Wild Type, single and double mutant strains of HIV.

  由以下公式表示的化合物，其中R1为H、卤素、(C1-4)烷基、O(C1-4)烷基和卤代烷基；R2为H或甲基；R3为H或(C1-4)烷基；R4为H或(C1-4)烷基；R5为(C1-4)烷基、(C1-4)烷基(C3-7)环烷基或(C3-7)环烷基；W为具有从N或S中选择的一个或两个杂原子的融合苯基5或6成员杂环；或W为苯基、1,1'-联苯、2,3-二氢-1H-茚烯、1,2,3,4-四氢萘基或萘基；所述的W可以选择地被(C1-4)烷基取代，而该烷基可以选择地被羧基或(C1-4)烷氧羰基取代，或其盐或酯。这些化合物对HIV的野生型、单突变株和双突变株具有抑制活性。