3014-4908 Screening compound: phenethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

3014-4908 Screening compound: phenethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
3014-4908 Screening compound: phenethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3014-4908
phenethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-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

3014-4908

Molecular Formula

C28H25NO5 (C28 H25 NO5)

Compound Name

phenethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

IUPAC name

2-phenylethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2C3=COc(cccc4)c4C3=O)C1=O)=C2C(OCCc1ccccc1)=O

InChI

InChI=1S/C28H25NO5/c1-17-24(28(32)33-15-14-18-8-3-2-4-9-18)25(26-21(29-17)11-7-12-22(26)30)20-16-34-23-13-6-5-10-19(23)27(20)31/h2-6,8-10,13,16,25,29H,7,11-12,14-15H2,1H3/t25-/m0/s1

InChI Key

WZYNVORPWFIIKQ-VWLOTQADSA-N

MDL Number (MFCD)

MFCD01825062

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.471

Distribution Coefficient, logD

0.386

Water Solubility, LogSw

-4.59

Polar Surface Area

65.591

Acid Dissociation Constant (pKa)

3.32

Base Dissociation Constant (pKb)

-3.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

3014-4908 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3014-4908 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3014-4908?
Check Price and Availability of 3014-4908, 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 3014-4908 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3014-4908
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3014-4908
  • 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 3014-4908 available by request