8004-3477 Screening compound: 1-benzoyl-2-(4-methylphenyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

8004-3477 Screening compound: 1-benzoyl-2-(4-methylphenyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
8004-3477 Screening compound: 1-benzoyl-2-(4-methylphenyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3477
1-benzoyl-2-(4-methylphenyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

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

8004-3477

Molecular Formula

C28H21N3O (C28 H21 N3 O)

Compound Name

1-benzoyl-2-(4-methylphenyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

IUPAC name

(1S2S3aR)-1-benzoyl-2-(4-methylphenyl)-1H2H3H3aH-pyrrolo[12-a]quinoline-33-dicarbonitrile

SMILES

Cc1ccc([C@H]([C@@H](C(c2ccccc2)=O)N2c(cccc3)c3C=C[C@@H]22)C2(C#N)C#N)cc1

InChI

InChI=1S/C28H21N3O/c1-19-11-13-21(14-12-19)25-26(27(32)22-8-3-2-4-9-22)31-23-10-6-5-7-20(23)15-16-24(31)28(25,17-29)18-30/h2-16,24-26H,1H3/t24-,25+,26-/m0/s1

InChI Key

IRHWCSWNHUZZGJ-NXCFDTQHSA-N

MDL Number (MFCD)

MFCD00486733

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.307

Distribution Coefficient, logD

5.180

Water Solubility, LogSw

-5.47

Polar Surface Area

49.811

Acid Dissociation Constant (pKa)

7.87

Base Dissociation Constant (pKb)

-8.93

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

17.90

8004-3477 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8004-3477 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3477?
Check Price and Availability of 8004-3477, 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 8004-3477 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3477
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3477
  • 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 8004-3477 available by request