0407-0066 Screening compound: 5-hydroxy-2,2-dimethyl-6-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-4-(piperidin-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl 2-methylbutanoate

0407-0066 Screening compound: 5-hydroxy-2,2-dimethyl-6-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-4-(piperidin-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl 2-methylbutanoate
0407-0066 Screening compound: 5-hydroxy-2,2-dimethyl-6-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-4-(piperidin-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl 2-methylbutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0407-0066
5-hydroxy-2,2-dimethyl-6-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-4-(piperidin-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl 2-methylbutanoate

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

0407-0066

Molecular Formula

C29H42N2O5 (C29 H42 N2 O5)

Compound Name

5-hydroxy-2,2-dimethyl-6-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-4-(piperidin-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl 2-methylbutanoate

IUPAC name

5-hydroxy-22-dimethyl-6-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-4-(piperidin-1-yl)-34-dihydro-2H-1-benzopyran-3-yl 2-methylbutanoate

SMILES

CCC(C)C(OC(C1N2CCCCC2)C(C)(C)Oc2c1c(O)c(/C=C/C(N1CCCCC1)=O)cc2)=O

InChI

InChI=1S/C29H42N2O5/c1-5-20(2)28(34)35-27-25(31-18-10-7-11-19-31)24-22(36-29(27,3)4)14-12-21(26(24)33)13-15-23(32)30-16-8-6-9-17-30/h12-15,20,25,27,33H,5-11,16-19H2,1-4H3

InChI Key

DTYTUVZVFGDVES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00808410

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.66

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.995

Distribution Coefficient, logD

3.630

Water Solubility, LogSw

-4.41

Polar Surface Area

60.860

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

8.75

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

65.50

0407-0066 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0407-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0407-0066?
Check Price and Availability of 0407-0066, 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 0407-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0407-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0407-0066
  • 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 0407-0066 available by request