基本情報
- 標準SMILES
COc1ccc(CCN(CCCN2C(=O)c3c(cc(Br)c4nc(-c5ccc(C)c([N+](=O)[O-])c5)[nH]c34)C(C)(C)C2=O)C(=O)OC(C)(C)C)cc1OC- InChIKey
SOUFFSYKEIUFSF-UHFFFAOYSA-N- 分子式
- C37H42BrN5O8
- 平均分子量
- 764.7 g/mol
- 単同位体質量
- 763.22168
名称と識別子
- 優先名称
- tert-Butyl {3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1,6,7,9-tetrahydro-8H-imidazo[4,5-h]isoquinolin-8-yl]propyl}[2-(3,4-dimethoxyphenyl)ethyl]carbamate
- IUPAC
- tert-butyl N-[3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
名称と別名
SCHEMBL5465832SOUFFSYKEIUFSF-UHFFFAOYSA-NMFCD32642031SY265105E70159tert-Butyl (3-(4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-3,6,7,9-tetrahydro-8H-imidazo[4,5-h]isoquinolin-8-yl)propyl)(3,4-dimethoxyphenethyl)carbamatetert-Butyl {3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1,6,7,9-tetrahydro-8H-imidazo[4,5-h]isoquinolin-8-yl]propyl}[2-(3,4-dimethoxyphenyl)ethyl]carbamatetert-butyl N-[3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamatetert-Butyl{3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1,6,7,9-tetrahydro-8H-imidazo[4,5-h]isoquinolin-8-yl]propyl}[2-(3,4-dimethoxyphenyl)ethyl]carbamate
データベース識別子
- PubChem CID
- 59645483
物性
構造計算による物性
- XLogP
- 7
- 極性表面積
- 160 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 9
- 回転可能結合数
- 12
- 重原子数
- 51
- 形式電荷
- 0
- 複雑度
- 1,270
関連反応
3 件
化合物ノート
読み込み中…