OX2receptor antagonist. Exhibits approximately six-fold selectivity for OX2versus OX1receptors. Decreases activity and increases sleep time in mice during the active phase, without affecting REM/NREM balance. Orally bioavailable. Brain penetrant.

보관 조건

Store at 2-8°C

배송

Wet ice

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작업 유형

ANTAGONIST

순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

COC1=NC(=NC=C1)N2CCC3(CCCN(C3=O)CC4=CNC5=CC=CC=C54)CC2

IUPAC Name

2-(1H-indol-3-ylmethyl)-9-(4-methoxypyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

InChIKey

PCMHOSYCWRRHTG-UHFFFAOYSA-N

INCHI

1S/C23H27N5O2/c1-30-20-7-11-24-22(26-20)27-13-9-23(10-14-27)8-4-12-28(21(23)29)16-17-15-25-19-6-3-2-5-18(17)19/h2-3,5-7,11,15,25H,4,8-10,12-14,16H2,1H3

이성체 SMILES

COC1=NC(=NC=C1)N2CCC3(CCCN(C3=O)CC4=CNC5=CC=CC=C54)CC2

분자량

405.49

Reaxy-Rn

22421279

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22421279&ln=

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - 분류 Azaspirodecane derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
분류	Azaspirodecane derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Azaspirodecane derivatives
Alternative Parents	3-alkylindoles Dialkylarylamines Piperidinones Delta lactams Aminopyrimidines and derivatives Alkyl aryl ethers Substituted pyrroles Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Azaspirodecane - 3-alkylindole - Indole - Indole or derivatives - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Delta-lactam - Piperidinone - Piperidine - Benzenoid - Pyrimidine - Substituted pyrrole - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Carboxamide group - Lactam - Azacycle - Ether - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
설명	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
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

3D 구조

용해성	Solvent:DMSO, Max Conc. mg/mL: 40.55, Max Conc. mM: 100; Solvent:1eq. HCl, Max Conc. mg/mL: 40.55, Max Conc. mM: 100
분자량	405.500 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	405.216 Da
Monoisotopic Mass	405.216 Da
Topological Polar Surface Area	74.400 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608.000
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

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리뷰

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1373765-19-5, the molecular formula is C23H27N5O2, and the molecular weight is 405.49 g/mol. InChIKey PCMHOSYCWRRHTG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

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IPSU - ≥98%(HPLC) , CAS No.1373765-19-5

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