alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolinepentane-nitrile monohydrochloride (HCID 19428299)

基本情報

標準SMILES: COc1ccc(C(C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.Cl
InChIKey: MQIJKIPYAPWZBZ-UHFFFAOYSA-N
分子式: C31H37ClN2O4S
平均分子量: 569.2 g/mol

名称と識別子

優先名称: alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolinepentane-nitrile monohydrochloride
IUPAC: 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpentanenitrile;hydrochloride

名称と別名

SCHEMBL8794090MQIJKIPYAPWZBZ-UHFFFAOYSA-Nalpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolinepentane-nitrile monohydrochloridealpha-{3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha- [(4-methylphenyl)thio]-2(1H)-isoquinolinepentanenitrile monohydrochloridealpha-{3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl]thio]-2(1H)-isoquinolinepentanenitrile monohydrochloride

データベース識別子

PubChem CID: 19428299

物性

構造計算による物性

極性表面積: 89.3 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: 11
重原子数: 39
形式電荷: 0
複雑度: 768

化合物ノート

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