2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.442557-51-9

CAS: 442557-51-9 Cat. No.: M977699 Peso molecular: 457.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O
• IUPAC Name: 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: KATIPTFKORGCOF-UHFFFAOYSA-N
• INCHI: 1S/C27H27N3O4/c1-34-21-12-10-20(11-13-21)28-15-17-29(18-16-28)24(31)9-4-14-30-26(32)22-7-2-5-19-6-3-8-23(25(19)22)27(30)33/h2-3,5-8,10-13H,4,9,14-18H2,1H3
• Peso molecular: 457.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Isoquinolones and derivatives Naphthalenes Aminophenyl ethers Methoxyanilines Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers N-substituted carboxylic acid imides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Isoquinolone - Naphthalene - Aminophenyl ether - Methoxyaniline - Methoxybenzene - Anisole - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Alkyl aryl ether - Carboxylic acid imide, n-substituted - Benzenoid - Monocyclic benzene moiety - Carboxylic acid imide - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 457.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 457.2 Da
• Monoisotopic Mass: 457.2 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 727.000
• 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