Y500-6759 Screening compound: ethyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

Y500-6759 Screening compound: ethyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Y500-6759 Screening compound: ethyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-6759
ethyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

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

Y500-6759

Molecular Formula

C31H31Cl2N3O3 (C31 H31 Cl2 N3 O3)

Compound Name

ethyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

IUPAC name

ethyl 4-{1-[(24-dichlorophenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOC(C(C1c2cn(Cc(ccc(Cl)c3)c3Cl)nc2-c2ccccc2)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C31H31Cl2N3O3/c1-5-39-30(38)26-18(2)34-24-14-31(3,4)15-25(37)28(24)27(26)22-17-36(16-20-11-12-21(32)13-23(20)33)35-29(22)19-9-7-6-8-10-19/h6-13,17,27,34H,5,14-16H2,1-4H3/t27-/m0/s1

InChI Key

WGCGFJBJVVMPGW-MHZLTWQESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.724

Distribution Coefficient, logD

2.516

Water Solubility, LogSw

-6.24

Polar Surface Area

59.456

Acid Dissociation Constant (pKa)

3.19

Base Dissociation Constant (pKb)

-2.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.26

Y500-6759 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 Y500-6759 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-6759?
Check Price and Availability of Y500-6759, 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 Y500-6759 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-6759
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-6759
  • 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 Y500-6759 available by request