C722-0081 Screening compound: ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

C722-0081 Screening compound: ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
C722-0081 Screening compound: ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C722-0081
ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

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

C722-0081

Molecular Formula

C18H26N2O3 (C18 H26 N2 O3)

Compound Name

ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-35-dimethyl-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1c(C)c(C(NCCC2=CCCCC2)=O)c(C)[nH]1)=O

InChI

InChI=1S/C18H26N2O3/c1-4-23-18(22)16-12(2)15(13(3)20-16)17(21)19-11-10-14-8-6-5-7-9-14/h8,20H,4-7,9-11H2,1-3H3,(H,19,21)

InChI Key

OCGKZQDXHDHREL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05714212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.959

Distribution Coefficient, logD

2.959

Water Solubility, LogSw

-2.94

Polar Surface Area

56.421

Acid Dissociation Constant (pKa)

12.97

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

C722-0081 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Antibacterial Compounds Library (13827 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C722-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C722-0081?
Check Price and Availability of C722-0081, 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 C722-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C722-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C722-0081
  • 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 C722-0081 available by request