N121-0568 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-methyl-N~1~-[2-(2-pyridyl)ethyl]butanamide

N121-0568 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-methyl-N~1~-[2-(2-pyridyl)ethyl]butanamide
N121-0568 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-methyl-N~1~-[2-(2-pyridyl)ethyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-0568
4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-methyl-N~1~-[2-(2-pyridyl)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

N121-0568

Molecular Formula

C30H42N4O (C30 H42 N4 O)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-methyl-N~1~-[2-(2-pyridyl)ethyl]butanamide

IUPAC name

4-[(5R6R9S13S)-7-benzyl-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]butanamide

SMILES

CN(CCc1ncccc1)C(CCC[C@H]1N(Cc2ccccc2)C[C@H](CCC2)[C@@H]3N2CCC[C@H]13)=O

InChI

InChI=1S/C30H42N4O/c1-32(21-17-26-13-5-6-18-31-26)29(35)16-7-15-28-27-14-9-20-33-19-8-12-25(30(27)33)23-34(28)22-24-10-3-2-4-11-24/h2-6,10-11,13,18,25,27-28,30H,7-9,12,14-17,19-23H2,1H3/t25-,27-,28-,30-/m1/s1

InChI Key

QPPGZQQNSDXRCO-MZAPLOMJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.69

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.049

Distribution Coefficient, logD

1.839

Water Solubility, LogSw

-3.12

Polar Surface Area

31.587

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

8.58

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

60.00

N121-0568 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with N121-0568 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-0568?
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What is the minimum amount of N121-0568 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-0568
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-0568
  • 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 N121-0568 available by request