2-(2-(4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.327093-95-8

CAS: 327093-95-8 Cat. No.: T928733 Peso molecular: 503.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O
• IUPAC Name: 2-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: XGEWLKYHDCYSES-UHFFFAOYSA-N
• INCHI: 1S/C28H29N3O6/c1-35-22-16-19(17-23(36-2)25(22)37-3)26(32)30-13-10-29(11-14-30)12-15-31-27(33)20-8-4-6-18-7-5-9-21(24(18)20)28(31)34/h4-9,16-17H,10-15H2,1-3H3
• Peso molecular: 503.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Benzamides Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers N-alkylpiperazines N-substituted carboxylic acid imides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Carboxylic acid imide, n-substituted - Benzenoid - Piperazine - Tertiary carboxylic acid amide - Carboxylic acid imide - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 503.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 503.206 Da
• Monoisotopic Mass: 503.206 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 802.000
• 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