1-(4'-Amino-biphenyl-3-ylmethyl)-6,7-bis-benzyloxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester | 241467-55-0

• 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: 1-(4'-Amino-biphenyl-3-ylmethyl)-6,7-bis-benzyloxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
• CAS: 241467-55-0
• 化学式: C₄₁H₄₂N₂O₄
• 分子量: 626.795
• InChiKey: HRRHDXKADGFQFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.17
• 重原子数：
  47.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  74.02
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-(4'-Amino-biphenyl-3-ylmethyl)-6,7-bis-benzyloxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester 在 吡啶 、 盐酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 N-[3'-(6,7-dihydroxy-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-biphenyl-4-yl]-4-(3-hexyl-ureido)-benzenesulfonamide
  参考文献：
  名称：

  Tetrahydroisoquinoline derivatives containing a benzenesulfonamide moiety as potent, selective human β3 adrenergic receptor agonists

  摘要：

  Tetrahydroisoquinoline derivatives containing a 4-(hexylureido)benzenesulfonamide were examined as human beta (3) adrenergic receptor (AR) agonists. Notably, 4,4-biphenyl derivative 9 was a 6 nM full agonist of the beta (3) AR. Naphthyloxy compound 18 (beta (3) EC50 = 78 nM) did not activate the beta (1) and beta (2) ARs at 10 muM, and showed >1000-fold selectivity over binding to the beta (1) and beta (2) ARs. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00459-5
• 作为产物：
  描述：

  6,7-bis-benzyloxy-1-(3-bromo-benzyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 镍 、 caesium carbonate 、 肼 作用下， 以 甲醇 、 乙醇 、 甲苯 为溶剂， 生成 1-(4'-Amino-biphenyl-3-ylmethyl)-6,7-bis-benzyloxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Tetrahydroisoquinoline derivatives containing a benzenesulfonamide moiety as potent, selective human β3 adrenergic receptor agonists

  摘要：

  Tetrahydroisoquinoline derivatives containing a 4-(hexylureido)benzenesulfonamide were examined as human beta (3) adrenergic receptor (AR) agonists. Notably, 4,4-biphenyl derivative 9 was a 6 nM full agonist of the beta (3) AR. Naphthyloxy compound 18 (beta (3) EC50 = 78 nM) did not activate the beta (1) and beta (2) ARs at 10 muM, and showed >1000-fold selectivity over binding to the beta (1) and beta (2) ARs. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00459-5