1781-2018 Screening compound: 4-[4-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

1781-2018 Screening compound: 4-[4-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
1781-2018 Screening compound: 4-[4-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1781-2018
4-[4-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

1781-2018

Molecular Formula

C24H22N2O2 (C24 H22 N2 O2)

Compound Name

4-[4-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

4-[4-(benzyloxy)phenyl]-2-methyl-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(NC(CCC1)=C(C2c(cc3)ccc3OCc3ccccc3)C1=O)=C2C#N

InChI

InChI=1S/C24H22N2O2/c1-16-20(14-25)23(24-21(26-16)8-5-9-22(24)27)18-10-12-19(13-11-18)28-15-17-6-3-2-4-7-17/h2-4,6-7,10-13,23,26H,5,8-9,15H2,1H3/t23-/m1/s1

InChI Key

DLXXBODKVIQQSQ-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD00785442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.048

Distribution Coefficient, logD

1.538

Water Solubility, LogSw

-4.33

Polar Surface Area

48.205

Acid Dissociation Constant (pKa)

4.89

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

1781-2018 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

Frequent Hitters Library (7624 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1781-2018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1781-2018?
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What is the minimum amount of 1781-2018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2018
  • 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 1781-2018 available by request