6944-0123 Screening compound: 4-(5',6'-dimethoxy-4-oxo-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-1'-yl)-4-oxobutanoic acid

6944-0123 Screening compound: 4-(5',6'-dimethoxy-4-oxo-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-1'-yl)-4-oxobutanoic acid
6944-0123 Screening compound: 4-(5',6'-dimethoxy-4-oxo-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-1'-yl)-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6944-0123
4-(5',6'-dimethoxy-4-oxo-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-1'-yl)-4-oxobutanoic acid

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

6944-0123

Molecular Formula

C22H23NO6 (C22 H23 NO6)

Compound Name

4-(5',6'-dimethoxy-4-oxo-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-1'-yl)-4-oxobutanoic acid

IUPAC name

4-{10'11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-12'-tricyclo[6.3.1.0^{412}]dodecane]-1'(12')258'10'-pentaen-5'-yl}-4-oxobutanoic acid

SMILES

COc1cc(CCN(C2CC3(C=C4)C=CC4=O)C(CCC(O)=O)=O)c2c3c1OC

InChI

InChI=1S/C22H23NO6/c1-28-16-11-13-7-10-23(17(25)3-4-18(26)27)15-12-22(8-5-14(24)6-9-22)20(19(13)15)21(16)29-2/h5-6,8-9,11,15H,3-4,7,10,12H2,1-2H3,(H,26,27)/t15-/m1/s1

InChI Key

QOCWNMNPHQHQTM-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03043788

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.917

Distribution Coefficient, logD

-2.032

Water Solubility, LogSw

-1.59

Polar Surface Area

72.937

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-3.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

6944-0123 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 6944-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6944-0123?
Check Price and Availability of 6944-0123, 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 6944-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6944-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6944-0123
  • 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 6944-0123 available by request