4,5-Bis(hydroxymethyl)-3-hydrazido-4,5-dihydroisoxazole-1-(2-pyrimidyl)piperid-4-one acetal , CAS No.303153-00-6

CAS: 303153-00-6 Cat. No.: B965602 Molecular Weight: 348.36 PubChem CID: 2767247

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC12OCC3C(CO2)ON=C3C(=O)NN)C4=NC=CC=N4
• IUPAC Name: 1'-pyrimidin-2-ylspiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carbohydrazide
• InChIKey: LLDVBSYIFZCNBW-UHFFFAOYSA-N
• INCHI: 1S/C15H20N6O4/c16-19-13(22)12-10-8-23-15(24-9-11(10)25-20-12)2-6-21(7-3-15)14-17-4-1-5-18-14/h1,4-5,10-11H,2-3,6-9,16H2,(H,19,22)
• Isomeric SMILES: C1CN(CCC12OCC3C(CO2)ON=C3C(=O)NN)C4=NC=CC=N4
• PubChem CID: 2767247
• Molecular Weight: 348.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Dialkylarylamines Ketals Aminopyrimidines and derivatives 1,3-dioxepanes Piperidines Isoxazolines Heteroaromatic compounds Oxime ethers Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Dialkylarylamine - 1,3-dioxepane - Aminopyrimidine - Ketal - Dioxepane - Piperidine - Pyrimidine - Isoxazoline - Heteroaromatic compound - Carboxylic acid hydrazide - Oxime ether - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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: 348.360 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 348.155 Da
• Monoisotopic Mass: 348.155 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 530.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1