N-(4-Chlorobenzyl)-8-(morpholin-4-ylmethyl)-6-oxo-2-[2-(3-oxopiperazin-1-yl)ethyl]-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide | 1232152-31-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: N-(4-Chlorobenzyl)-8-(morpholin-4-ylmethyl)-6-oxo-2-[2-(3-oxopiperazin-1-yl)ethyl]-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide
• 英文别名: N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-[2-(3-oxopiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
• CAS: 1232152-31-6
• 化学式: C₃₀H₃₂ClN₅O₄
• 分子量: 562.068
• InChiKey: GGLWSYAHWHJCNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  95.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-(4-chlorobenzyl)-4-hydroxy-8-iodo-6-(4-morpholinylmethyl)-3-quinolinecarboxamide 、 4-(but-3-yn-1-yl)piperazin-2-one 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 乙醇 为溶剂， 生成 N-(4-Chlorobenzyl)-8-(morpholin-4-ylmethyl)-6-oxo-2-[2-(3-oxopiperazin-1-yl)ethyl]-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide
  参考文献：
  名称：

  Modifications of C-2 on the pyrroloquinoline template aimed at the development of potent herpesvirus antivirals with improved aqueous solubility

  摘要：

  A series of C-2 pyrroloquinoline analogs designed to improve aqueous solubility were examined for herpesvirus polymerase and antiviral activity. Several analogs were identified that maintained the antiviral activity of the previous development candidate against HCMV, HSV-1 and VZV, but with significantly improved aqueous solubility. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.115

文献信息

• Modifications of C-2 on the pyrroloquinoline template aimed at the development of potent herpesvirus antivirals with improved aqueous solubility
  作者：James A. Nieman、Sajiv K. Nair、Steven E. Heasley、Brenda L. Schultz、Herbert M. Zerth、Richard A. Nugent、Ke Chen、Kevin J. Stephanski、Todd A. Hopkins、Mary L. Knechtel、Nancee L. Oien、Janet L. Wieber、Michael W. Wathen

  DOI：10.1016/j.bmcl.2010.03.115

  日期：2010.5

  A series of C-2 pyrroloquinoline analogs designed to improve aqueous solubility were examined for herpesvirus polymerase and antiviral activity. Several analogs were identified that maintained the antiviral activity of the previous development candidate against HCMV, HSV-1 and VZV, but with significantly improved aqueous solubility. (C) 2010 Elsevier Ltd. All rights reserved.