8012-4562 Screening compound: (3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one

8012-4562 Screening compound: (3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one
8012-4562 Screening compound: (3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4562
(3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one

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

8012-4562

Molecular Formula

C22H22N2O4 (C22 H22 N2 O4)

Compound Name

(3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one

IUPAC name

(3E)-3-[2-(34-dimethoxyphenyl)-2-oxoethylidene]-1H2H3H4H6H7H11bH-pyrazino[21-a]isoquinolin-4-one

SMILES

COc(ccc(C(/C=C1/NCC(c2c(CC3)cccc2)N3C1=O)=O)c1)c1OC

InChI

InChI=1S/C22H22N2O4/c1-27-20-8-7-15(11-21(20)28-2)19(25)12-17-22(26)24-10-9-14-5-3-4-6-16(14)18(24)13-23-17/h3-8,11-12,18,23H,9-10,13H2,1-2H3/t18-/m0/s1

InChI Key

GZIAUWSRQYWZMU-SFHVURJKSA-N

MDL Number (MFCD)

MFCD03017701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.886

Distribution Coefficient, logD

2.885

Water Solubility, LogSw

-3.43

Polar Surface Area

55.944

Acid Dissociation Constant (pKa)

10.84

Base Dissociation Constant (pKb)

4.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

8012-4562 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-4562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4562?
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What is the minimum amount of 8012-4562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4562
  • 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 8012-4562 available by request