4-[1-Methyl-5-({5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-2-{6-oxo-8-thia-5-azatricyclo[7.4.0.02,7]-trideca-1(9),2(7)-dien-5-yl}pyridine-3-carbaldehyde
基本情報
- 標準SMILES
Cn1cc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O- InChIKey
YYZXWJJODHYDEP-UHFFFAOYSA-N- 分子式
- C35H37N7O4S
- 平均分子量
- 651.8 g/mol
- 単同位体質量
- 651.26277386
名称と識別子
- 優先名称
- 4-[1-Methyl-5-({5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-2-{6-oxo-8-thia-5-azatricyclo[7.4.0.02,7]-trideca-1(9),2(7)-dien-5-yl}pyridine-3-carbaldehyde
- IUPAC
- 4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)pyridine-3-carbaldehyde
名称と別名
SCHEMBL14925946SCHEMBL29741923YYZXWJJODHYDEP-UHFFFAOYSA-N4-[1-Methyl-5-({5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-2-{6-oxo-8-thia-5-azatricyclo[7.4.0.02,7]-trideca-1(9),2(7)-dien-5-yl}pyridine-3-carbaldehyde4-[1-Methyl-5-({5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-2-{6-oxo-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl}pyridine-3-carbaldehyde
データベース識別子
- PubChem CID
- 86684299
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 139 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 10
- 回転可能結合数
- 7
- 重原子数
- 47
- 形式電荷
- 0
- 複雑度
- 1,270
関連反応
4 件
化合物ノート
読み込み中…