D081-0002 Screening compound: 6,7-diethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one

D081-0002 Screening compound: 6,7-diethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one
D081-0002 Screening compound: 6,7-diethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D081-0002
6,7-diethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-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

D081-0002

Molecular Formula

C27H29NO4 (C27 H29 NO4)

Compound Name

6,7-diethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one

IUPAC name

67-diethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-1234-tetrahydroisoquinolin-3-one

SMILES

CCOc1cc(CC(N(C2c(cc3)ccc3OC)c3ccc(C)cc3)=O)c2cc1OCC

InChI

InChI=1S/C27H29NO4/c1-5-31-24-15-20-16-26(29)28(21-11-7-18(3)8-12-21)27(23(20)17-25(24)32-6-2)19-9-13-22(30-4)14-10-19/h7-15,17,27H,5-6,16H2,1-4H3/t27-/m0/s1

InChI Key

AKTSCGDUUPTRRN-MHZLTWQESA-N

MDL Number (MFCD)

MFCD03869791

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.678

Distribution Coefficient, logD

4.678

Water Solubility, LogSw

-4.47

Polar Surface Area

37.282

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

-3.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

D081-0002 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D081-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D081-0002?
Check Price and Availability of D081-0002, 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 D081-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D081-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D081-0002
  • 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 D081-0002 available by request