4682-0046 Screening compound: 4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~,N~1~-dimethylbenzamide

4682-0046 Screening compound: 4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~,N~1~-dimethylbenzamide
4682-0046 Screening compound: 4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~,N~1~-dimethylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4682-0046
4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~,N~1~-dimethylbenzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4682-0046

Molecular Formula

C18H18N2O3 (C18 H18 N2 O3)

Compound Name

4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~,N~1~-dimethylbenzamide

IUPAC name

4-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}-NN-dimethylbenzamide

SMILES

CN(C)C(c(cc1)ccc1N(C(C1C2C3C=CC1C3)=O)C2=O)=O

InChI

InChI=1S/C18H18N2O3/c1-19(2)16(21)10-5-7-13(8-6-10)20-17(22)14-11-3-4-12(9-11)15(14)18(20)23/h3-8,11-12,14-15H,9H2,1-2H3

InChI Key

DPSSMMFTNRYPLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00523512

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.199

Distribution Coefficient, logD

0.199

Water Solubility, LogSw

-1.32

Polar Surface Area

45.725

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

-1.81

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

38.90

4682-0046 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4682-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4682-0046?
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What is the minimum amount of 4682-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4682-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4682-0046
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4682-0046 available by request