6816-0041 Screening compound: 1-(4-CHLOROPHENYL)-N-(1-HYDROXYBUTAN-2-YL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE

6816-0041 Screening compound: 1-(4-CHLOROPHENYL)-N-(1-HYDROXYBUTAN-2-YL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE
6816-0041 Screening compound: 1-(4-CHLOROPHENYL)-N-(1-HYDROXYBUTAN-2-YL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound 6816-0041
1-(4-CHLOROPHENYL)-N-(1-HYDROXYBUTAN-2-YL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-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

6816-0041

Molecular Formula

C22H25ClN2O4 (C22 H25 ClN2 O4)

Compound Name

1-(4-CHLOROPHENYL)-N-(1-HYDROXYBUTAN-2-YL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE

IUPAC name

n/a

SMILES

CCC(CO)NC(C1=CC(C(CC(C)(C)C2)=O)=C2N(c(cc2)ccc2Cl)C1=O)=O

InChI

InChI=1S/C22H25ClN2O4/c1-4-14(12-26)24-20(28)17-9-16-18(10-22(2,3)11-19(16)27)25(21(17)29)15-7-5-13(23)6-8-15/h5-9,14,26H,4,10-12H2,1-3H3,(H,24,28)/t14-/m0/s1

InChI Key

QRFZDWUZLOPNOF-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14712099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.9

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.889

Distribution Coefficient, logD

2.889

Water Solubility, LogSw

-3.36

Polar Surface Area

70.289

Acid Dissociation Constant (pKa)

12.49

Base Dissociation Constant (pKb)

-4.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

6816-0041 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 6816-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6816-0041?
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What is the minimum amount of 6816-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6816-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6816-0041
  • 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 6816-0041 available by request