Y042-1184 Screening compound: 2-benzyl-N-(4-hydroxyphenethyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

Y042-1184 Screening compound: 2-benzyl-N-(4-hydroxyphenethyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide
Y042-1184 Screening compound: 2-benzyl-N-(4-hydroxyphenethyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-1184
2-benzyl-N-(4-hydroxyphenethyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

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

Y042-1184

Molecular Formula

C25H22N2O3 (C25 H22 N2 O3)

Compound Name

2-benzyl-N-(4-hydroxyphenethyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

IUPAC name

2-benzyl-N-[2-(4-hydroxyphenyl)ethyl]-1-oxo-12-dihydroisoquinoline-4-carboxamide

SMILES

Oc1ccc(CCNC(C(c2c3cccc2)=CN(Cc2ccccc2)C3=O)=O)cc1

InChI

InChI=1S/C25H22N2O3/c28-20-12-10-18(11-13-20)14-15-26-24(29)23-17-27(16-19-6-2-1-3-7-19)25(30)22-9-5-4-8-21(22)23/h1-13,17,28H,14-16H2,(H,26,29)

InChI Key

YUXQBVHFNFAYRI-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.470

Distribution Coefficient, logD

2.469

Water Solubility, LogSw

-2.98

Polar Surface Area

58.072

Acid Dissociation Constant (pKa)

10.14

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

Y042-1184 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-1184 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-1184?
Check Price and Availability of Y042-1184, 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 Y042-1184 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-1184
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-1184
  • 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 Y042-1184 available by request