J104-0079 Screening compound: 2'-butyl-N-cyclopropyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

J104-0079 Screening compound: 2'-butyl-N-cyclopropyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
J104-0079 Screening compound: 2'-butyl-N-cyclopropyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J104-0079
2'-butyl-N-cyclopropyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

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

J104-0079

Molecular Formula

C22H30N2O2 (C22 H30 N2 O2)

Compound Name

2'-butyl-N-cyclopropyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

IUPAC name

2'-butyl-N-cyclopropyl-1'-oxo-2'4'-dihydro-1'H-spiro[cyclohexane-13'-isoquinoline]-4'-carboxamide

SMILES

CCCCN(C1(CCCCC1)C(C(NC1CC1)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C22H30N2O2/c1-2-3-15-24-21(26)18-10-6-5-9-17(18)19(20(25)23-16-11-12-16)22(24)13-7-4-8-14-22/h5-6,9-10,16,19H,2-4,7-8,11-15H2,1H3,(H,23,25)/t19-/m0/s1

InChI Key

HXDUNAHGYCHXAT-IBGZPJMESA-N

MDL Number (MFCD)

MFCD20756170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.196

Distribution Coefficient, logD

4.196

Water Solubility, LogSw

-4.08

Polar Surface Area

40.349

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

-1.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.60

J104-0079 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with J104-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J104-0079?
Check Price and Availability of J104-0079, 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 J104-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J104-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J104-0079
  • 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 J104-0079 available by request