4781-0003 Screening compound: N,7,7-trimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

4781-0003 Screening compound: N,7,7-trimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
4781-0003 Screening compound: N,7,7-trimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4781-0003
N,7,7-trimethyl-1-(4-methylphenyl)-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

4781-0003

Molecular Formula

C20H22N2O3 (C20 H22 N2 O3)

Compound Name

N,7,7-trimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

IUPAC name

N77-trimethyl-1-(4-methylphenyl)-25-dioxo-125678-hexahydroquinoline-3-carboxamide

SMILES

CC(C)(C1)CC(N(c2ccc(C)cc2)C(C(C(NC)=O)=C2)=O)=C2C1=O

InChI

InChI=1S/C20H22N2O3/c1-12-5-7-13(8-6-12)22-16-10-20(2,3)11-17(23)14(16)9-15(19(22)25)18(24)21-4/h5-9H,10-11H2,1-4H3,(H,21,24)

InChI Key

BNZXIOGUCZTJFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01445773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.904

Distribution Coefficient, logD

1.904

Water Solubility, LogSw

-2.40

Polar Surface Area

53.415

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

-3.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

4781-0003 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 4781-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4781-0003?
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What is the minimum amount of 4781-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4781-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4781-0003
  • 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 4781-0003 available by request