AR-C239 - ≥95% , CAS No.609483

CAS: 609483 Cat. No.: A1073019 Formula: C₂₄H₂₉N₃O₃ Molecular Weight: 407.500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC1(C2=CC=CC=C2C(=O)N(C1=O)CCN3CCN(CC3)C4=CC=CC=C4OC)C

IUPAC Name

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione

InChIKey

JFNKXGOEOQCXDM-UHFFFAOYSA-N

INCHI

1S/C24H29N3O3/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3

Molecular Weight

407.500

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: 1,3-isoquinolinediones N-arylpiperazines Isoquinolones and derivatives Tetrahydroisoquinolines Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines N-substituted carboxylic acid imides Dicarboximides Trialkylamines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-isoquinolinedione - Phenylpiperazine - N-arylpiperazine - Isoquinolone - Tetrahydroisoquinoline - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - N-alkylpiperazine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Amine - Organopnictogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen 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: 407.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 407.221 Da
• Monoisotopic Mass: 407.221 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 629.000
• 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