N117-0061 Screening compound: 1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide

N117-0061 Screening compound: 1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
N117-0061 Screening compound: 1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N117-0061
1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide

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

N117-0061

Molecular Formula

C25H41N5O3 (C25 H41 N5 O3)

Compound Name

1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide

IUPAC name

1-[(1R2R9S)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]tridecane-11-carbonyl]-N-[2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide

SMILES

O=C(C(CC1)CCN1C(N(C[C@@H](C1)C2)C[C@@H]1[C@@H](CCC1)N2C1=O)=O)NCCN1CCCCC1

InChI

InChI=1S/C25H41N5O3/c31-23-6-4-5-22-21-15-19(17-30(22)23)16-29(18-21)25(33)28-12-7-20(8-13-28)24(32)26-9-14-27-10-2-1-3-11-27/h19-22H,1-18H2,(H,26,32)/t19-,21+,22+/m0/s1

InChI Key

ROQILVQVGCSVAG-KSEOMHKRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.126

Distribution Coefficient, logD

-0.682

Water Solubility, LogSw

-1.56

Polar Surface Area

63.163

Acid Dissociation Constant (pKa)

13.35

Base Dissociation Constant (pKb)

9.20

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

88.00

N117-0061 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with N117-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N117-0061?
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What is the minimum amount of N117-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N117-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N117-0061
  • 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 N117-0061 available by request