4161-2643 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide

4161-2643 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide
4161-2643 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4161-2643
N~1~-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide

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

4161-2643

Molecular Formula

C23H22N2O5 (C23 H22 N2 O5)

Compound Name

N~1~-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide

IUPAC name

n/a

SMILES

O=C(c(cc1)ccc1N(C(C1C2CCCC1)=O)C2=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C23H22N2O5/c26-21(24-12-14-5-10-19-20(11-14)30-13-29-19)15-6-8-16(9-7-15)25-22(27)17-3-1-2-4-18(17)23(25)28/h5-11,17-18H,1-4,12-13H2,(H,24,26)

InChI Key

ONPQCQHZWGNEFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02766520

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.375

Distribution Coefficient, logD

2.375

Water Solubility, LogSw

-2.87

Polar Surface Area

70.601

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.80

4161-2643 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antimitotic Tubulin Library (17355 compounds)

Dark Chemical Matter Library (18430 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 4161-2643 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4161-2643?
Check Price and Availability of 4161-2643, 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 4161-2643 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4161-2643
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4161-2643
  • 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 4161-2643 available by request