S512-0961 Screening compound: 1-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]isoquinoline

S512-0961 Screening compound: 1-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]isoquinoline
S512-0961 Screening compound: 1-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound S512-0961
1-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]isoquinoline

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

S512-0961

Molecular Formula

C18H20N2O2 (C18 H20 N2 O2)

Compound Name

1-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]isoquinoline

IUPAC name

1-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]isoquinoline

SMILES

O=C(c1nccc2ccccc12)N(CC1)CC1OCC1CC1

InChI

InChI=1S/C18H20N2O2/c21-18(17-16-4-2-1-3-14(16)7-9-19-17)20-10-8-15(11-20)22-12-13-5-6-13/h1-4,7,9,13,15H,5-6,8,10-12H2/t15-/m1/s1

InChI Key

WCMWLGNZDSAKNU-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD31961845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.362

Distribution Coefficient, logD

2.362

Water Solubility, LogSw

-2.61

Polar Surface Area

33.998

Acid Dissociation Constant (pKa)

25.92

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

S512-0961 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S512-0961 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S512-0961?
Check Price and Availability of S512-0961, 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 S512-0961 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S512-0961
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S512-0961
  • 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 S512-0961 available by request