4529-0436 Screening compound: N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]-4-nitrobenzamide

4529-0436 Screening compound: N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]-4-nitrobenzamide
4529-0436 Screening compound: N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4529-0436
N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]-4-nitrobenzamide

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

4529-0436

Molecular Formula

C26H25N3O8 (C26 H25 N3 O8)

Compound Name

N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]-4-nitrobenzamide

IUPAC name

N-[1-(34-dimethoxyphenyl)-67-dimethoxy-3-oxo-1234-tetrahydroisoquinolin-2-yl]-4-nitrobenzamide

SMILES

COc(ccc(C(c(cc1OC)c(CC2=O)cc1OC)N2NC(c(cc1)ccc1[N+]([O-])=O)=O)c1)c1OC

InChI

InChI=1S/C26H25N3O8/c1-34-20-10-7-16(11-21(20)35-2)25-19-14-23(37-4)22(36-3)12-17(19)13-24(30)28(25)27-26(31)15-5-8-18(9-6-15)29(32)33/h5-12,14,25H,13H2,1-4H3,(H,27,31)/t25-/m0/s1

InChI Key

BYHOKXPCNPLDFP-VWLOTQADSA-N

MDL Number (MFCD)

MFCD03164130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.929

Distribution Coefficient, logD

2.224

Water Solubility, LogSw

-3.50

Polar Surface Area

106.233

Acid Dissociation Constant (pKa)

6.79

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

4529-0436 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 4529-0436 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4529-0436?
Check Price and Availability of 4529-0436, 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 4529-0436 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4529-0436
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4529-0436
  • 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 4529-0436 available by request