(2'-(7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)-1-methyl-6-oxo-5-(pyridin-2-ylamino)-1,6-dihydro-[3,4'-bipyridin]-3'-yl)methyl acetate (HCID 86684515)

基本情報

標準SMILES: CC(=O)OCc1c(-c2cc(Nc3ccccn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIKey: DBYIXKHSZJQRKZ-UHFFFAOYSA-N
分子式: C31H32N6O4
平均分子量: 552.6 g/mol

名称と識別子

優先名称: (2'-(7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)-1-methyl-6-oxo-5-(pyridin-2-ylamino)-1,6-dihydro-[3,4'-bipyridin]-3'-yl)methyl acetate
IUPAC: [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-6-oxo-5-(pyridin-2-ylamino)-3-pyridinyl]-3-pyridinyl]methyl acetate

名称と別名

SCHEMBL14930456SCHEMBL29741857DBYIXKHSZJQRKZ-UHFFFAOYSA-N(2'-(7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)-1-methyl-6-oxo-5-(pyridin-2-ylamino)-1,6-dihydro-[3,4'-bipyridin]-3'-yl)methyl acetate

データベース識別子

PubChem CID: 86684515

物性

構造計算による物性

XLogP: 2.9
極性表面積: 110 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 7
重原子数: 41
形式電荷: 0
複雑度: 1,120

化合物ノート

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