N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanamide , CAS No.438481-44-8

CAS: 438481-44-8 Cat. No.: N949231 Molecular Weight: 446.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCNC(=O)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
• InChIKey: QLUIVPRSHTUIDO-UHFFFAOYSA-N
• INCHI: 1S/C26H26N2O5/c1-32-21-12-11-17(16-22(21)33-2)13-14-27-23(29)10-5-15-28-25(30)19-8-3-6-18-7-4-9-20(24(18)19)26(28)31/h3-4,6-9,11-12,16H,5,10,13-15H2,1-2H3,(H,27,29)
• Molecular Weight: 446.500

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: Naphthalenes Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers N-substituted carboxylic acid imides N-acyl amines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - O-dimethoxybenzene - Dimethoxybenzene - Naphthalene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen 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: 446.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 446.184 Da
• Monoisotopic Mass: 446.184 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 683.000
• 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