S331-0087 Screening compound: 1-[3-(1-isopentyl-4-piperidyl)-1-pyrrolidinyl]-2-methoxy-1-ethanone

S331-0087 Screening compound: 1-[3-(1-isopentyl-4-piperidyl)-1-pyrrolidinyl]-2-methoxy-1-ethanone
S331-0087 Screening compound: 1-[3-(1-isopentyl-4-piperidyl)-1-pyrrolidinyl]-2-methoxy-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S331-0087
1-[3-(1-isopentyl-4-piperidyl)-1-pyrrolidinyl]-2-methoxy-1-ethanone

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

S331-0087

Molecular Formula

C17H32N2O2 (C17 H32 N2 O2)

Compound Name

1-[3-(1-isopentyl-4-piperidyl)-1-pyrrolidinyl]-2-methoxy-1-ethanone

IUPAC name

2-methoxy-1-{3-[1-(3-methylbutyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

SMILES

CC(C)CCN(CC1)CCC1C(CC1)CN1C(COC)=O

InChI

InChI=1S/C17H32N2O2/c1-14(2)4-8-18-9-5-15(6-10-18)16-7-11-19(12-16)17(20)13-21-3/h14-16H,4-13H2,1-3H3/t16-/m1/s1

InChI Key

JPUCVKZHVRGUGD-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD28996487

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.006

Distribution Coefficient, logD

0.423

Water Solubility, LogSw

-1.80

Polar Surface Area

29.065

Acid Dissociation Constant (pKa)

22.40

Base Dissociation Constant (pKb)

8.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

94.12

S331-0087 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S331-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S331-0087?
Check Price and Availability of S331-0087, 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 S331-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S331-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S331-0087
  • 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 S331-0087 available by request