3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-(3-methoxyphenyl)-2,5-pyrrolidinedione , CAS No.511515-44-9

CAS: 511515-44-9 Cat. No.: D969895 Molecular Weight: 336.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)N2C(=O)CC(C2=O)N3CCC4=CC=CC=C4C3
• IUPAC Name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
• InChIKey: VGUXERLXNQCVBC-UHFFFAOYSA-N
• INCHI: 1S/C20H20N2O3/c1-25-17-8-4-7-16(11-17)22-19(23)12-18(20(22)24)21-10-9-14-5-2-3-6-15(14)13-21/h2-8,11,18H,9-10,12-13H2,1H3
• Molecular Weight: 336.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Alpha amino acids and derivatives Tetrahydroisoquinolines Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Aralkylamines Alkyl aryl ethers N-substituted carboxylic acid imides Pyrrolidine-2-ones Dicarboximides Pyrroles Trialkylamines Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Tertiary amine - Lactam - Tertiary aliphatic amine - Amino acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 336.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 336.147 Da
• Monoisotopic Mass: 336.147 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 523.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1