Y041-4962 Screening compound: 2'-cyclohexyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

Y041-4962 Screening compound: 2'-cyclohexyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
Y041-4962 Screening compound: 2'-cyclohexyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-4962
2'-cyclohexyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

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

Y041-4962

Molecular Formula

C21H27NO3 (C21 H27 NO3)

Compound Name

2'-cyclohexyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

IUPAC name

2'-cyclohexyl-1'-oxo-2'4'-dihydro-1'H-spiro[cyclohexane-13'-isoquinoline]-4'-carboxylic acid

SMILES

OC(C(C1(CCCCC1)N1C2CCCCC2)c(cccc2)c2C1=O)=O

InChI

InChI=1S/C21H27NO3/c23-19-17-12-6-5-11-16(17)18(20(24)25)21(13-7-2-8-14-21)22(19)15-9-3-1-4-10-15/h5-6,11-12,15,18H,1-4,7-10,13-14H2,(H,24,25)/t18-/m0/s1

InChI Key

HOSRWXXLRWQPPH-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01935543

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.973

Distribution Coefficient, logD

1.255

Water Solubility, LogSw

-4.04

Polar Surface Area

43.260

Acid Dissociation Constant (pKa)

4.68

Base Dissociation Constant (pKb)

-1.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

Y041-4962 in Drug Discovery

Included in Screening Libraries

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

STING Agonist Library (5895 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others
Agro:
  • Agro

References: we are preparing a list of scientific research reports with Y041-4962 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-4962?
Check Price and Availability of Y041-4962, 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 Y041-4962 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-4962
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-4962
  • 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 Y041-4962 available by request