D027-0016 Screening compound: 4-(1-benzyl-2-oxo-2-piperidinoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

D027-0016 Screening compound: 4-(1-benzyl-2-oxo-2-piperidinoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
D027-0016 Screening compound: 4-(1-benzyl-2-oxo-2-piperidinoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D027-0016
4-(1-benzyl-2-oxo-2-piperidinoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

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

D027-0016

Molecular Formula

C23H26N2O3 (C23 H26 N2 O3)

Compound Name

4-(1-benzyl-2-oxo-2-piperidinoethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

4-[1-oxo-3-phenyl-1-(piperidin-1-yl)propan-2-yl]-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

O=C(C(Cc1ccccc1)N(C(C1C2C3C=CC1C3)=O)C2=O)N1CCCCC1

InChI

InChI=1S/C23H26N2O3/c26-21(24-11-5-2-6-12-24)18(13-15-7-3-1-4-8-15)25-22(27)19-16-9-10-17(14-16)20(19)23(25)28/h1,3-4,7-10,16-20H,2,5-6,11-14H2

InChI Key

IDCWDQHGUQYPDN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03185342

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.520

Distribution Coefficient, logD

2.520

Water Solubility, LogSw

-2.53

Polar Surface Area

45.910

Acid Dissociation Constant (pKa)

18.46

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

52.20

D027-0016 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D027-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D027-0016?
Check Price and Availability of D027-0016, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D027-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D027-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D027-0016
  • 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 D027-0016 available by request