S839-0017 Screening compound: 2-[(3aR,7aR)-2-isobutyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-1-ethanol

S839-0017 Screening compound: 2-[(3aR,7aR)-2-isobutyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-1-ethanol
S839-0017 Screening compound: 2-[(3aR,7aR)-2-isobutyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-1-ethanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0017
2-[(3aR,7aR)-2-isobutyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-1-ethanol

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

S839-0017

Molecular Formula

C16H28N4O2 (C16 H28 N4 O2)

Compound Name

2-[(3aR,7aR)-2-isobutyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-1-ethanol

IUPAC name

2-[(3aR7aR)-3a-(3-methyl-124-oxadiazol-5-yl)-2-(2-methylpropyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]ethan-1-ol

SMILES

CC(C)CN(C[C@H]1CCN(CCO)C2)C[C@@]12c1nc(C)no1

InChI

InChI=1S/C16H28N4O2/c1-12(2)8-20-9-14-4-5-19(6-7-21)10-16(14,11-20)15-17-13(3)18-22-15/h12,14,21H,4-11H2,1-3H3/t14-,16-/m1/s1

InChI Key

GHIKUSOYECRQLZ-GDBMZVCRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

308.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.268

Distribution Coefficient, logD

-2.720

Water Solubility, LogSw

-1.03

Polar Surface Area

56.066

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

11.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

87.50

S839-0017 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S839-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0017?
Check Price and Availability of S839-0017, 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 S839-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0017
  • 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 S839-0017 available by request