4576-0117 Screening compound: 1-propyl-3-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

4576-0117 Screening compound: 1-propyl-3-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
4576-0117 Screening compound: 1-propyl-3-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4576-0117
1-propyl-3-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

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

4576-0117

Molecular Formula

C17H23N3 (C17 H23 N3)

Compound Name

1-propyl-3-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

IUPAC name

1-propyl-3-(pyrrolidin-1-yl)-5678-tetrahydroisoquinoline-4-carbonitrile

SMILES

CCCc(c1c2CCCC1)nc(N1CCCC1)c2C#N

InChI

InChI=1S/C17H23N3/c1-2-7-16-14-9-4-3-8-13(14)15(12-18)17(19-16)20-10-5-6-11-20/h2-11H2,1H3

InChI Key

RSPZWQZHEXADLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01562362

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

269.39

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.597

Distribution Coefficient, logD

4.597

Water Solubility, LogSw

-4.43

Polar Surface Area

30.848

Acid Dissociation Constant (pKa)

23.00

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

64.70

4576-0117 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4576-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4576-0117?
Check Price and Availability of 4576-0117, 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 4576-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4576-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4576-0117
  • 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 4576-0117 available by request