1834-0046 Screening compound: 4-[2-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

1834-0046 Screening compound: 4-[2-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
1834-0046 Screening compound: 4-[2-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1834-0046
4-[2-(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

1834-0046

Molecular Formula

C24H22N2O2 (C24 H22 N2 O2)

Compound Name

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

IUPAC name

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

SMILES

CC(NC(CCC1)=C(C2c(cccc3)c3OCc3ccccc3)C1=O)=C2C#N

InChI

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

InChI Key

YNZSDYBAYJNWMF-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD00785417

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

4.447

Distribution Coefficient, logD

1.936

Water Solubility, LogSw

-4.63

Polar Surface Area

48.292

Acid Dissociation Constant (pKa)

4.89

Base Dissociation Constant (pKb)

-3.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

1834-0046 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 1834-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1834-0046?
Check Price and Availability of 1834-0046, 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 1834-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1834-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1834-0046
  • 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 1834-0046 available by request