Y041-4966 Screening compound: 2'-[(furan-2-yl)methyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

Y041-4966 Screening compound: 2'-[(furan-2-yl)methyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
Y041-4966 Screening compound: 2'-[(furan-2-yl)methyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-4966
2'-[(furan-2-yl)methyl]-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

Y041-4966

Molecular Formula

C20H21NO4 (C20 H21 NO4)

Compound Name

2'-[(furan-2-yl)methyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

IUPAC name

2'-[(furan-2-yl)methyl]-1'-oxo-2'4'-dihydro-1'H-spiro[cyclohexane-13'-isoquinoline]-4'-carboxylic acid

SMILES

OC(C(C1(CCCCC1)N1Cc2ccco2)c(cccc2)c2C1=O)=O

InChI

InChI=1S/C20H21NO4/c22-18-16-9-3-2-8-15(16)17(19(23)24)20(10-4-1-5-11-20)21(18)13-14-7-6-12-25-14/h2-3,6-9,12,17H,1,4-5,10-11,13H2,(H,23,24)/t17-/m0/s1

InChI Key

ZIYUSOBSWLSTQF-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD15730861

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.184

Distribution Coefficient, logD

0.465

Water Solubility, LogSw

-3.36

Polar Surface Area

51.787

Acid Dissociation Constant (pKa)

4.68

Base Dissociation Constant (pKb)

-4.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

Y041-4966 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with Y041-4966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-4966?
Check Price and Availability of Y041-4966, 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 Y041-4966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-4966
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-4966
  • 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 Y041-4966 available by request