Tilisolol , CAS No.85136-71-6

CAS: 85136-71-6 Cat. No.: T1070587 PubChem CID: 5474

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O
• IUPAC Name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one
• InChIKey: TWVUMMQUXMYOOH-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3
• 異性体SMILES: CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O
• 代替CAS番号: 85136-71-6
• PubChem CID: 5474
• MeSH用語: 4-(3(tert-butylamino)-2-hydroxypropoxy)-N-methylisocarbostyril;N 696;N-696;tilisolol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinones Alkyl aryl ethers Benzenoids Heteroaromatic compounds Secondary alcohols Lactams 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Alkyl aryl ether - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Lactam - Secondary alcohol - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organonitrogen compound - Organic oxide - Organopnictogen compound - Alcohol - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 304.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 304.179 Da
• Monoisotopic Mass: 304.179 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 428.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1