3064-5115 Screening compound: butan-2-yl 4-[2-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3064-5115 Screening compound: butan-2-yl 4-[2-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3064-5115 Screening compound: butan-2-yl 4-[2-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3064-5115
butan-2-yl 4-[2-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

3064-5115

Molecular Formula

C35H37NO5 (C35 H37 NO5)

Compound Name

butan-2-yl 4-[2-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

butan-2-yl 4-[2-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCC(C)OC(C(C1c(cccc2)c2OCc2ccccc2)=C(C)NC(CC(C2)c(cc3)ccc3OC)=C1C2=O)=O

InChI

InChI=1S/C35H37NO5/c1-5-22(2)41-35(38)32-23(3)36-29-19-26(25-15-17-27(39-4)18-16-25)20-30(37)34(29)33(32)28-13-9-10-14-31(28)40-21-24-11-7-6-8-12-24/h6-18,22,26,33,36H,5,19-21H2,1-4H3

InChI Key

YHHURTGNBUXTMH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01873721

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.025

Distribution Coefficient, logD

3.544

Water Solubility, LogSw

-5.85

Polar Surface Area

58.824

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-3.04

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

31.40

3064-5115 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 3064-5115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3064-5115?
Check Price and Availability of 3064-5115, 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 3064-5115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3064-5115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3064-5115
  • 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 3064-5115 available by request