Peraquinsin , CAS No.35265-50-0

CAS: 35265-50-0 Cat. No.: P999492 PubChem CID: 135474663

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)CCC3=NC4=CC(=C(C=C4C(=O)N3)OC)OC
• IUPAC Name: 6,7-dimethoxy-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
• InChIKey: CSNKNIWBSXUJRO-UHFFFAOYSA-N
• INCHI: 1S/C23H28N4O4/c1-29-19-7-5-4-6-18(19)27-12-10-26(11-13-27)9-8-22-24-17-15-21(31-3)20(30-2)14-16(17)23(28)25-22/h4-7,14-15H,8-13H2,1-3H3,(H,24,25,28)
• Isomeric SMILES: COC1=CC=CC=C1N2CCN(CC2)CCC3=NC4=CC(=C(C=C4C(=O)N3)OC)OC
• Alternate CAS: 35265-50-0
• PubChem CID: 135474663

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Quinazolines Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers N-alkylpiperazines Pyrimidones Aralkylamines Heteroaromatic compounds Vinylogous amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Quinazoline - Aminophenyl ether - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Aralkylamine - N-alkylpiperazine - Pyrimidone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 424.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 424.211 Da
• Monoisotopic Mass: 424.211 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 637.000
• 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