C067-0100 Screening compound: 2-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-3-methyl-1(2H)-isoquinolinone

C067-0100 Screening compound: 2-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-3-methyl-1(2H)-isoquinolinone
C067-0100 Screening compound: 2-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-3-methyl-1(2H)-isoquinolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound C067-0100
2-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-3-methyl-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

C067-0100

Molecular Formula

C24H25N3O4 (C24 H25 N3 O4)

Compound Name

2-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-3-methyl-1(2H)-isoquinolinone

IUPAC name

2-(2-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3-methyl-12-dihydroisoquinolin-1-one

SMILES

CC(N1CC(N2CCN(Cc(cc3)cc4c3OCO4)CC2)=O)=Cc(cccc2)c2C1=O

InChI

InChI=1S/C24H25N3O4/c1-17-12-19-4-2-3-5-20(19)24(29)27(17)15-23(28)26-10-8-25(9-11-26)14-18-6-7-21-22(13-18)31-16-30-21/h2-7,12-13H,8-11,14-16H2,1H3

InChI Key

GGICVUGSLWQRLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14716354

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.235

Distribution Coefficient, logD

2.043

Water Solubility, LogSw

-3.06

Polar Surface Area

52.204

Acid Dissociation Constant (pKa)

25.19

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

C067-0100 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C067-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C067-0100?
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What is the minimum amount of C067-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C067-0100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C067-0100
  • 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 C067-0100 available by request