C082-0049 Screening compound: 4-{2-oxo-2-[4-(2,3,4-trimethoxybenzyl)piperazino]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

C082-0049 Screening compound: 4-{2-oxo-2-[4-(2,3,4-trimethoxybenzyl)piperazino]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
C082-0049 Screening compound: 4-{2-oxo-2-[4-(2,3,4-trimethoxybenzyl)piperazino]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C082-0049
4-{2-oxo-2-[4-(2,3,4-trimethoxybenzyl)piperazino]ethyl}-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

C082-0049

Molecular Formula

C25H31N3O6 (C25 H31 N3 O6)

Compound Name

4-{2-oxo-2-[4-(2,3,4-trimethoxybenzyl)piperazino]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

4-(2-oxo-2-{4-[(234-trimethoxyphenyl)methyl]piperazin-1-yl}ethyl)-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

COc(ccc(CN(CC1)CCN1C(CN(C(C1C2C3C=CC1C3)=O)C2=O)=O)c1OC)c1OC

InChI

InChI=1S/C25H31N3O6/c1-32-18-7-6-17(22(33-2)23(18)34-3)13-26-8-10-27(11-9-26)19(29)14-28-24(30)20-15-4-5-16(12-15)21(20)25(28)31/h4-7,15-16,20-21H,8-14H2,1-3H3

InChI Key

IPEBOPRSUQGGPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717894

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.638

Distribution Coefficient, logD

0.437

Water Solubility, LogSw

-1.51

Polar Surface Area

73.333

Acid Dissociation Constant (pKa)

18.15

Base Dissociation Constant (pKb)

7.17

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

56.00

C082-0049 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C082-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C082-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C082-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C082-0049
  • 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 C082-0049 available by request