C066-2077 Screening compound: N-{2-[butyl(methyl)amino]ethyl}-3-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamido]propanamide

C066-2077 Screening compound: N-{2-[butyl(methyl)amino]ethyl}-3-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamido]propanamide
C066-2077 Screening compound: N-{2-[butyl(methyl)amino]ethyl}-3-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamido]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-2077
N-{2-[butyl(methyl)amino]ethyl}-3-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamido]propanamide

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

C066-2077

Molecular Formula

C21H30N4O3 (C21 H30 N4 O3)

Compound Name

N-{2-[butyl(methyl)amino]ethyl}-3-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamido]propanamide

IUPAC name

N-{2-[butyl(methyl)amino]ethyl}-3-[2-(1-oxo-12-dihydroisoquinolin-2-yl)acetamido]propanamide

SMILES

CCCCN(C)CCNC(CCNC(CN(C=Cc1c2cccc1)C2=O)=O)=O

InChI

InChI=1S/C21H30N4O3/c1-3-4-13-24(2)15-12-23-19(26)9-11-22-20(27)16-25-14-10-17-7-5-6-8-18(17)21(25)28/h5-8,10,14H,3-4,9,11-13,15-16H2,1-2H3,(H,22,27)(H,23,26)

InChI Key

ZSJCUNNHXCJJCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14715174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.320

Distribution Coefficient, logD

-1.348

Water Solubility, LogSw

-2.28

Polar Surface Area

68.651

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

9.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

C066-2077 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 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
  • Pool

References: we are preparing a list of scientific research reports with C066-2077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-2077?
Check Price and Availability of C066-2077, 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 C066-2077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-2077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-2077
  • 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 C066-2077 available by request