N113-0061 Screening compound: 4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl}-N-[2-(pyridin-4-yl)ethyl]butanamide

N113-0061 Screening compound: 4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl}-N-[2-(pyridin-4-yl)ethyl]butanamide
N113-0061 Screening compound: 4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl}-N-[2-(pyridin-4-yl)ethyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N113-0061
4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl}-N-[2-(pyridin-4-yl)ethyl]butanamide

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

N113-0061

Molecular Formula

C25H34N4O (C25 H34 N4 O)

Compound Name

4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl}-N-[2-(pyridin-4-yl)ethyl]butanamide

IUPAC name

4-[(1S2R5S)-7-benzyl-37-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(pyridin-4-yl)ethyl]butanamide

SMILES

O=C(CCC[C@H]1NC[C@H]2CN(Cc3ccccc3)C[C@@H]1C2)NCCc1ccncc1

InChI

InChI=1S/C25H34N4O/c30-25(27-14-11-20-9-12-26-13-10-20)8-4-7-24-23-15-22(16-28-24)18-29(19-23)17-21-5-2-1-3-6-21/h1-3,5-6,9-10,12-13,22-24,28H,4,7-8,11,14-19H2,(H,27,30)/t22-,23+,24-/m1/s1

InChI Key

OVEMNKYCWGBBSN-TZRRMPRUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

406.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.447

Distribution Coefficient, logD

-0.662

Water Solubility, LogSw

-1.66

Polar Surface Area

49.536

Acid Dissociation Constant (pKa)

14.52

Base Dissociation Constant (pKb)

9.51

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.00

N113-0061 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with N113-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N113-0061?
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What is the minimum amount of N113-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N113-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N113-0061
  • 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 N113-0061 available by request