3991-0527 Screening compound: 2-{4-[4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoyl]phenyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

3991-0527 Screening compound: 2-{4-[4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoyl]phenyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
3991-0527 Screening compound: 2-{4-[4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoyl]phenyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3991-0527
2-{4-[4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoyl]phenyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-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

3991-0527

Molecular Formula

C29H24N2O5 (C29 H24 N2 O5)

Compound Name

2-{4-[4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoyl]phenyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

IUPAC name

2-{4-[4-(13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl)benzoyl]phenyl}-233a477a-hexahydro-1H-isoindole-13-dione

SMILES

O=C(c(cc1)ccc1N(C(C1C2CC=CC1)=O)C2=O)c(cc1)ccc1N(C(C1C2CC=CC1)=O)C2=O

InChI

InChI=1S/C29H24N2O5/c32-25(17-9-13-19(14-10-17)30-26(33)21-5-1-2-6-22(21)27(30)34)18-11-15-20(16-12-18)31-28(35)23-7-3-4-8-24(23)29(31)36/h1-4,9-16,21-24H,5-8H2

InChI Key

XIXNZZFQOBPTIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02763263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.142

Distribution Coefficient, logD

3.142

Water Solubility, LogSw

-3.28

Polar Surface Area

71.373

Acid Dissociation Constant (pKa)

17.38

Base Dissociation Constant (pKb)

-8.31

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

27.60

3991-0527 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3991-0527 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3991-0527?
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What is the minimum amount of 3991-0527 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3991-0527
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3991-0527
  • 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 3991-0527 available by request