80808-96-4

Basic information

• Product Name: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE)
• Synonyms: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE)
• CAS NO: 80808-96-4
• Molecular Formula: C₉H₁₆N₂O
• Molecular Weight: 168.23614
• Mol File: 80808-96-4.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 255.6°C at 760 mmHg
• Flash Point: 104°C
• Appearance: /
• Density: 1.059g/cm³
• Vapor Pressure: 0.0162mmHg at 25°C
• Refractive Index: 1.496
• CAS DataBase Reference: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE)(CAS DataBase Reference)
• NIST Chemistry Reference: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE)(80808-96-4)
• EPA Substance Registry System: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE)(80808-96-4)

Safety Data

• Hazardous Substances Data: 80808-96-4(Hazardous Substances Data)

Usage

Explanation

The compound's full name, which describes its structure and functional groups.

Explanation

A shorter, more common name used to refer to the compound in pharmaceutical research and development.

Explanation

The compound has two interconnected rings, contributing to its unique structure.

Explanation

The compound contains a ring with nine atoms, which is an important aspect of its structure.

Explanation

The compound has two nitrogen atoms (diaza) and two methyl groups attached to the bicyclic structure.

Explanation

It is used in the development of various drugs and pharmaceutical compounds due to its unique structure.

Explanation

Its properties and potential applications make it an important compound in the field of medicinal chemistry.

Explanation

The compound is often utilized in the development of new drug candidates and potential therapeutic agents.

Explanation

The compound is frequently employed in pharmaceutical research and development for its unique structure and potential applications.

Explanation

The compound's unique structure and properties make it a promising candidate for the development of new therapeutic agents.

Bicyclic Structure

Yes

Ring Size

Nine-membered ring

Functional Groups

Diaza, Methyl

Pharmaceutical Applications

Building block for drug synthesis

Medicinal Chemistry

Valuable compound

Drug Discovery

Creation of novel drug candidates

Research and Development

Commonly used in pharmaceutical R&D

Therapeutic Agents

Potential use in creating therapeutic agents

InChI:InChI=1/C9H16N2O/c1-8-3-10-5-9(2,7(8)12)6-11-4-8/h10-11H,3-6H2,1-2H3

Upstream product

• 137887-38-8 3,7-di(tert-butyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one 
• 96-22-0 pentan-3-one 
• 80808-86-2 5,7-Dimethyl-6-oxo-1,3-diazaadamantane 
• 159179-94-9 6,8,15,17-tetramethyl-2,7,12,16-tetraoxo-1,4,10,13-tetraazapentacyclo<13.3.1.1^4,8.1^6,10.1.^13,17>docosane 
• 147698-79-1 3,7-diacetyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo-<3.3.1>nonane 
• 20397-57-3 5,7-Diazaadamantan-2-one 

Downstream Products

• 80808-90-8 (1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)bis(phenylmethanone) 
• 107606-92-8 3,7-dibenzyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo<3.3.1>nonane 
• 162710-42-1 3,4-benzo-8,10-dimethyl-2,5,9-trioxo-1,6-diazatricyclo<6.3.1.1^6,10>tridecane 
• 134828-37-8 3-(5,7-Dimethyl-6-oxo-1,3-diaza-tricyclo[3.3.1.1^3,7]dec-2-yl)-1H-indole-5-sulfonic acid bis-(2-chloro-ethyl)-amide 
• 134828-38-9 5,7-Dimethyl-2-[5-(morpholine-4-sulfonyl)-1H-indol-3-yl]-1,3-diaza-tricyclo[3.3.1.1^3,7]decan-6-one 
• 134828-36-7 3-(5,7-Dimethyl-6-oxo-1,3-diaza-tricyclo[3.3.1.1^3,7]dec-2-yl)-1-methyl-1H-indole-5-sulfonic acid diethylamide 
• 134828-35-6 3-(5,7-Dimethyl-6-oxo-1,3-diaza-tricyclo[3.3.1.1^3,7]dec-2-yl)-1H-indole-5-sulfonic acid diethylamide 
• 134828-34-5 3-(5,7-Dimethyl-6-oxo-1,3-diaza-tricyclo[3.3.1.1^3,7]dec-2-yl)-1-methyl-1H-indole-5-sulfonic acid dimethylamide 
• 134828-33-4 3-(5,7-Dimethyl-6-oxo-1,3-diaza-tricyclo[3.3.1.1^3,7]dec-2-yl)-1H-indole-5-sulfonic acid dimethylamide 
• 134828-32-3 2-(5-Methoxy-1,2-dimethyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diaza-tricyclo[3.3.1.1^3,7]decan-6-one 
• 134828-30-1 2-(1,2-Dimethyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diaza-tricyclo[3.3.1.1^3,7]decan-6-one 
• 134828-31-2 2-(5-Methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diaza-tricyclo[3.3.1.1^3,7]decan-6-one 
• 134828-28-7 5,7-Dimethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diaza-tricyclo[3.3.1.1^3,7]decan-6-one 
• 134828-29-8 5,7-Dimethyl-2-(2-methyl-1H-indol-3-yl)-1,3-diaza-tricyclo[3.3.1.1^3,7]decan-6-one 

Relevant articles and documents

Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors

For the first time, derivatives of 3,7-diazabicyclo[3.3.1]nonane (bispidine) were proposed as potential inhibitors of the SARS-CoV-2 main viral protease (3-chymotrypsin-like, 3CLpro). Based on the created pharmacophore model of the active site of the protease, a group of compounds were modeled and tested for activity against 3CLpro. The 3CLpro activity was measured using the fluorogenic substrate Dabcyl-VNSTLQSGLRK(FAM)MA; the efficiency of the proposed approach was confirmed by comparison with literature data for ebselen and disulfiram. The results of the experiments performed with bispidine compounds showed that 14 compounds exhibited activity in the concentration range 1-10 μM, and 3 samples exhibited submicromolar activity. The structure-activity relationship studies showed that the molecules containing a carbonyl group in the ninth position of the bicycle exhibited the maximum activity. Based on the experimental and theoretical results obtained, further directions for the development of this topic were proposed.

Formation of 1,3-diazaadamantane derivatives by the reaction of bispidine derivatives with dialdehydes

Heating of 3,7-di(tert-butyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one with hydro-bromic acid gave 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (1,5-dimethylbispidin-9-one). Condensation of this compound or 1,5-dimethylbispidin-9-ol with dialdehydes afforded new compounds containing two 1,3-diazaadamantane moieties in one molecule, which are connected either directly or through spacers.