8011-8828 Screening compound: phenethyl 4-[4-(acetyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

8011-8828 Screening compound: phenethyl 4-[4-(acetyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
8011-8828 Screening compound: phenethyl 4-[4-(acetyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-8828
phenethyl 4-[4-(acetyloxy)-3-methoxyphenyl]-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

8011-8828

Molecular Formula

C30H33NO6 (C30 H33 NO6)

Compound Name

phenethyl 4-[4-(acetyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

IUPAC name

2-phenylethyl 4-[4-(acetyloxy)-3-methoxyphenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)cc(OC)c3OC(C)=O)C(OCCc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C30H33NO6/c1-18-26(29(34)36-14-13-20-9-7-6-8-10-20)27(28-22(31-18)16-30(3,4)17-23(28)33)21-11-12-24(37-19(2)32)25(15-21)35-5/h6-12,15,27,31H,13-14,16-17H2,1-5H3/t27-/m0/s1

InChI Key

GFOWUTQLFNYSQE-MHZLTWQESA-N

MDL Number (MFCD)

MFCD02188204

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.900

Distribution Coefficient, logD

0.613

Water Solubility, LogSw

-4.85

Polar Surface Area

73.166

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.67

8011-8828 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 8011-8828 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-8828?
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What is the minimum amount of 8011-8828 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-8828
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-8828
  • 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 8011-8828 available by request