5122-2925 Screening compound: (4E)-4-{[(4-butylphenyl)amino]methylidene}-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

5122-2925 Screening compound: (4E)-4-{[(4-butylphenyl)amino]methylidene}-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
5122-2925 Screening compound: (4E)-4-{[(4-butylphenyl)amino]methylidene}-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5122-2925
(4E)-4-{[(4-butylphenyl)amino]methylidene}-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

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

5122-2925

Molecular Formula

C27H26N2O3 (C27 H26 N2 O3)

Compound Name

(4E)-4-{[(4-butylphenyl)amino]methylidene}-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

IUPAC name

(4E)-4-{[(4-butylphenyl)amino]methylidene}-2-(4-methoxyphenyl)-1234-tetrahydroisoquinoline-13-dione

SMILES

CCCCc(cc1)ccc1N/C=C(\c(cccc1)c1C(N1c(cc2)ccc2OC)=O)/C1=O

InChI

InChI=1S/C27H26N2O3/c1-3-4-7-19-10-12-20(13-11-19)28-18-25-23-8-5-6-9-24(23)26(30)29(27(25)31)21-14-16-22(32-2)17-15-21/h5-6,8-18,28H,3-4,7H2,1-2H3

InChI Key

PPRKEKGZLQCFJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.514

Distribution Coefficient, logD

5.514

Water Solubility, LogSw

-5.43

Polar Surface Area

47.387

Acid Dissociation Constant (pKa)

11.80

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

5122-2925 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 5122-2925 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5122-2925?
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What is the minimum amount of 5122-2925 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5122-2925
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5122-2925
  • 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 5122-2925 available by request