6944-0121 Screening compound: 1'-benzoyl-5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

6944-0121 Screening compound: 1'-benzoyl-5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one
6944-0121 Screening compound: 1'-benzoyl-5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6944-0121
1'-benzoyl-5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]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

6944-0121

Molecular Formula

C25H23NO4 (C25 H23 NO4)

Compound Name

1'-benzoyl-5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

IUPAC name

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

SMILES

COc1cc(CCN(C2CC3(C=C4)C=CC4=O)C(c4ccccc4)=O)c2c3c1OC

InChI

InChI=1S/C25H23NO4/c1-29-20-14-17-10-13-26(24(28)16-6-4-3-5-7-16)19-15-25(11-8-18(27)9-12-25)22(21(17)19)23(20)30-2/h3-9,11-12,14,19H,10,13,15H2,1-2H3/t19-/m1/s1

InChI Key

JSRKXRYSCMSCML-LJQANCHMSA-N

MDL Number (MFCD)

MFCD03043789

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.904

Distribution Coefficient, logD

2.904

Water Solubility, LogSw

-3.32

Polar Surface Area

44.809

Acid Dissociation Constant (pKa)

16.44

Base Dissociation Constant (pKb)

-5.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

6944-0121 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6944-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6944-0121?
Check Price and Availability of 6944-0121, 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 6944-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6944-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6944-0121
  • 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 6944-0121 available by request