E679-0548 Screening compound: 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)urea

E679-0548 Screening compound: 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)urea
E679-0548 Screening compound: 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E679-0548
1-(1-acetylpiperidin-4-yl)-1-butyl-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)urea

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

E679-0548

Molecular Formula

C22H30N4O3 (C22 H30 N4 O3)

Compound Name

1-(1-acetylpiperidin-4-yl)-1-butyl-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)urea

IUPAC name

1-(1-acetylpiperidin-4-yl)-1-butyl-3-(2-methyl-1-oxo-12-dihydroisoquinolin-4-yl)urea

SMILES

CCCCN(C(CC1)CCN1C(C)=O)C(NC(c1c2cccc1)=CN(C)C2=O)=O

InChI

InChI=1S/C22H30N4O3/c1-4-5-12-26(17-10-13-25(14-11-17)16(2)27)22(29)23-20-15-24(3)21(28)19-9-7-6-8-18(19)20/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,23,29)

InChI Key

MQKWQJZOFJKGMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14909489

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.167

Distribution Coefficient, logD

2.162

Water Solubility, LogSw

-2.99

Polar Surface Area

58.601

Acid Dissociation Constant (pKa)

9.31

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

E679-0548 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E679-0548 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E679-0548?
Check Price and Availability of E679-0548, 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 E679-0548 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E679-0548
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E679-0548
  • 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 E679-0548 available by request