8-[(4-Benzylpiperidin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione , CAS No.838890-53-2

CAS: 838890-53-2 Cat. No.: B1251298 Molecular Weight: 425.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCC(CC3)CC4=CC=CC=C4)CCOC
• IUPAC Name: 8-[(4-benzylpiperidin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
• InChIKey: GSEWPGJRDKBOOP-UHFFFAOYSA-N
• INCHI: 1S/C23H31N5O3/c1-25-21-20(22(29)26(2)23(25)30)28(13-14-31-3)19(24-21)16-27-11-9-18(10-12-27)15-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
• Molecular Weight: 425.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Aralkylamines Pyrimidones Benzene and substituted derivatives N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-benzylpiperidine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Pyrimidone - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrimidine - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Dialkyl ether - Ether - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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: 425.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 425.243 Da
• Monoisotopic Mass: 425.243 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 633.000
• 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