C066-1525 Screening compound: 4-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-2-isobutyl-6,7-dimethoxy-1(2H)-isoquinolinone

C066-1525 Screening compound: 4-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-2-isobutyl-6,7-dimethoxy-1(2H)-isoquinolinone
C066-1525 Screening compound: 4-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-2-isobutyl-6,7-dimethoxy-1(2H)-isoquinolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-1525
4-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-2-isobutyl-6,7-dimethoxy-1(2H)-isoquinolinone

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

C066-1525

Molecular Formula

C27H32ClN3O4 (C27 H32 ClN3 O4)

Compound Name

4-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-2-isobutyl-6,7-dimethoxy-1(2H)-isoquinolinone

IUPAC name

4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-67-dimethoxy-2-(2-methylpropyl)-12-dihydroisoquinolin-1-one

SMILES

CC(C)CN(C=C(C(N(CC1)CCN1c1c(C)ccc(Cl)c1)=O)c(cc1OC)c2cc1OC)C2=O

InChI

InChI=1S/C27H32ClN3O4/c1-17(2)15-31-16-22(20-13-24(34-4)25(35-5)14-21(20)26(31)32)27(33)30-10-8-29(9-11-30)23-12-19(28)7-6-18(23)3/h6-7,12-14,16-17H,8-11,15H2,1-5H3

InChI Key

IRPSQBCAIMQCTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14714928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.02

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.843

Distribution Coefficient, logD

4.843

Water Solubility, LogSw

-4.81

Polar Surface Area

51.340

Acid Dissociation Constant (pKa)

25.44

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.74

C066-1525 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

References: we are preparing a list of scientific research reports with C066-1525 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-1525?
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What is the minimum amount of C066-1525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-1525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-1525
  • 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 C066-1525 available by request