8-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
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基本情報
- CAS
1256584-81-2- 標準SMILES
CCc1cc2c(cc1N1CCC3(CC1)OCCO3)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O- InChIKey
YHKMUZNWZVUADW-UHFFFAOYSA-N- 分子式
- C28H29N3O3
- 平均分子量
- 455.5 g/mol
- 単同位体質量
- 455.2208918
名称と識別子
- 優先名称
- 8-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
- IUPAC
- 8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
- 英語名
- Alectinib Impurity 10
- 分子式
- C28H29N3O3
- 分子量
- 455.55
名称と別名
1256584-81-28-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrileSCHEMBL897864YHKMUZNWZVUADW-UHFFFAOYSA-N8-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile9-ethyl-6,6-dimethyl-11-oxo-8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrileAletinib impurity 11Alectinib Impurity 105H-Benzo[b]carbazole-3-carbonitrile, 8-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-
データベース識別子
- CAS
1256584-81-2- PubChem CID
- 66834679
物性
構造計算による物性補完中
- XLogP
- 5
- 極性表面積
- 78.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 2
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 848
物理化学的性質
- 沸点
- 728.3 · 728.3±60.0 °C(Predicted)
- 比重(密度)
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 13.7 · 13.70±0.40(Predicted)
化学と産業
応用分野
使用8-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is an intermediate used in the synthesis of Alectinib M4 metabolite (A521150), which is the major active metabolite of Alectinib. Alectinib is an anaplastic lymphoma kinase (ALK) inhibitor and is used to treat non-small-cell lung cancer by blocking the activity of anaplastic lymphoma kinase (ALK).
関連反応
2 件
化合物ノート
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