Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate - ≥97% , CAS No.503614-91-3

CAS: 503614-91-3 Cat. No.: E589286 Molecular Weight: 488.55 EC Number: 700-890-7

GRADE & PURITY ≥97%

Synonyms

Ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate | BCP12347 | Ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-ca

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4, 5, 6, 7-tetrahydro-1H-pyrazolo[3, 4-c]pyridine-3-carboxylate | BCP12347 | Ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4, 5, 6, 7-tetrahydro-1H-pyrazolo[3, 4-c]pyridine-3-ca

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)N4CCCCC4=O)C5=CC=C(C=C5)OC
• IUPAC Name: ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
• InChIKey: PULNLYVCJSOXKS-UHFFFAOYSA-N
• INCHI: 1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)N4CCCCC4=O)C5=CC=C(C=C5)OC
• Molecular Weight: 488.55
• Reaxy-Rn: 11244785
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11244785&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrazoles Methoxyanilines 2-heteroaryl carboxamides Anisoles Methoxybenzenes Phenoxy compounds Pyrazole carboxylic acids and derivatives Alkyl aryl ethers Delta lactams Piperidinones Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Phenylpyrazole - Methoxyaniline - Anisole - Phenol ether - 2-heteroaryl carboxamide - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Phenoxy compound - Methoxybenzene - Piperidinone - Delta-lactam - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrazole - Azole - Carboxamide group - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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: 488.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 488.206 Da
• Monoisotopic Mass: 488.206 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 808.000
• 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