Y031-1996 Screening compound: N-(4-chloro-2,5-dimethoxyphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Y031-1996 Screening compound: N-(4-chloro-2,5-dimethoxyphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
Y031-1996 Screening compound: N-(4-chloro-2,5-dimethoxyphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-1996
N-(4-chloro-2,5-dimethoxyphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

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

Y031-1996

Molecular Formula

C19H25ClN2O4 (C19 H25 ClN2 O4)

Compound Name

N-(4-chloro-2,5-dimethoxyphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

IUPAC name

N-(4-chloro-25-dimethoxyphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

SMILES

COc(c(NC(C(C1)CN(C2CCCCC2)C1=O)=O)c1)cc(Cl)c1OC

InChI

InChI=1S/C19H25ClN2O4/c1-25-16-10-15(17(26-2)9-14(16)20)21-19(24)12-8-18(23)22(11-12)13-6-4-3-5-7-13/h9-10,12-13H,3-8,11H2,1-2H3,(H,21,24)/t12-/m0/s1

InChI Key

KTMKZECFTQIUKA-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD07067807

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.87

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.093

Distribution Coefficient, logD

2.920

Water Solubility, LogSw

-3.47

Polar Surface Area

54.476

Acid Dissociation Constant (pKa)

7.71

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.90

Y031-1996 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with Y031-1996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-1996?
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What is the minimum amount of Y031-1996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-1996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-1996
  • 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 Y031-1996 available by request