4901-0036 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-piperidino-1H-benzo[de]isoquinoline-1,3(2H)-dione

4901-0036 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-piperidino-1H-benzo[de]isoquinoline-1,3(2H)-dione
4901-0036 Screening compound: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-piperidino-1H-benzo[de]isoquinoline-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4901-0036
2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-piperidino-1H-benzo[de]isoquinoline-1,3(2H)-dione

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

4901-0036

Molecular Formula

C22H22N4O2 (C22 H22 N4 O2)

Compound Name

2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-piperidino-1H-benzo[de]isoquinoline-1,3(2H)-dione

IUPAC name

3-(35-dimethyl-1H-pyrazol-4-yl)-8-(piperidin-1-yl)-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaene-24-dione

SMILES

Cc([nH]nc1C)c1N(C(c(cccc12)c1c1ccc2N2CCCCC2)=O)C1=O

InChI

InChI=1S/C22H22N4O2/c1-13-20(14(2)24-23-13)26-21(27)16-8-6-7-15-18(25-11-4-3-5-12-25)10-9-17(19(15)16)22(26)28/h6-10H,3-5,11-12H2,1-2H3,(H,23,24)

InChI Key

URETVCPULDXQBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01996194

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.379

Distribution Coefficient, logD

3.379

Water Solubility, LogSw

-4.03

Polar Surface Area

54.707

Acid Dissociation Constant (pKa)

13.28

Base Dissociation Constant (pKb)

2.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

4901-0036 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 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 4901-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4901-0036?
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What is the minimum amount of 4901-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4901-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4901-0036
  • 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 4901-0036 available by request