0075-0028 Screening compound: 2-(cyclohex-1-ene-1-carbonyl)-1,2-dihydroisoquinoline-1-carbonitrile

0075-0028 Screening compound: 2-(cyclohex-1-ene-1-carbonyl)-1,2-dihydroisoquinoline-1-carbonitrile
0075-0028 Screening compound: 2-(cyclohex-1-ene-1-carbonyl)-1,2-dihydroisoquinoline-1-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 0075-0028
2-(cyclohex-1-ene-1-carbonyl)-1,2-dihydroisoquinoline-1-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

0075-0028

Molecular Formula

C17H16N2O (C17 H16 N2 O)

Compound Name

2-(cyclohex-1-ene-1-carbonyl)-1,2-dihydroisoquinoline-1-carbonitrile

IUPAC name

2-(cyclohex-1-ene-1-carbonyl)-12-dihydroisoquinoline-1-carbonitrile

SMILES

N#CC(c(cccc1)c1C=C1)N1C(C1=CCCCC1)=O

InChI

InChI=1S/C17H16N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h4-7,9-11,16H,1-3,8H2/t16-/m1/s1

InChI Key

TWPVSKQOCKYSJE-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD00220367

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

264.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.205

Distribution Coefficient, logD

3.205

Water Solubility, LogSw

-3.17

Polar Surface Area

32.429

Acid Dissociation Constant (pKa)

11.80

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

0075-0028 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Fragments Library (11262 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Agro:
  • Agro
Structure:
  • Fragments
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 0075-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0075-0028?
Check Price and Availability of 0075-0028, 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 0075-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0075-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0075-0028
  • 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 0075-0028 available by request