Topovale - ≥99% , CAS No.500214-53-9

CAS: 500214-53-9 Cat. No.: T1020211 Molecular Weight: 421.400

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN(C)CCN1C2=C(C=NC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)OC
• IUPAC Name: 21-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
• InChIKey: UVXCXZBZPFCAAJ-UHFFFAOYSA-N
• INCHI: 1S/C23H23N3O5/c1-25(2)5-6-26-22-15-9-20-21(31-12-30-20)10-17(15)24-11-16(22)13-7-18(28-3)19(29-4)8-14(13)23(26)27/h7-11H,5-6,12H2,1-4H3
• Molecular Weight: 421.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Quinolines and derivatives Naphthyridines Benzodioxoles Anisoles Pyridinones Alkyl aryl ethers Heteroaromatic compounds Trialkylamines Lactams Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Diazanaphthalene - Naphthyridine - Quinoline - Benzodioxole - Anisole - Alkyl aryl ether - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Acetal - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 421.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 421.164 Da
• Monoisotopic Mass: 421.164 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1