N113-0034 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-(4-cyclohexylpiperazino)-1-butanone

N113-0034 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-(4-cyclohexylpiperazino)-1-butanone
N113-0034 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-(4-cyclohexylpiperazino)-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound N113-0034
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-(4-cyclohexylpiperazino)-1-butanone

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

N113-0034

Molecular Formula

C28H44N4O (C28 H44 N4 O)

Compound Name

4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-(4-cyclohexylpiperazino)-1-butanone

IUPAC name

4-[(1S2R5S)-7-benzyl-37-diazabicyclo[3.3.1]nonan-2-yl]-1-(4-cyclohexylpiperazin-1-yl)butan-1-one

SMILES

O=C(CCC[C@H]1NC[C@H]2CN(Cc3ccccc3)C[C@@H]1C2)N(CC1)CCN1C1CCCCC1

InChI

InChI=1S/C28H44N4O/c33-28(32-16-14-31(15-17-32)26-10-5-2-6-11-26)13-7-12-27-25-18-24(19-29-27)21-30(22-25)20-23-8-3-1-4-9-23/h1,3-4,8-9,24-27,29H,2,5-7,10-22H2/t24-,25+,27-/m1/s1

InChI Key

YXCARJPFEPTTPM-CMTIAEDTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

452.68

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.391

Distribution Coefficient, logD

1.282

Water Solubility, LogSw

-3.59

Polar Surface Area

35.280

Acid Dissociation Constant (pKa)

24.47

Base Dissociation Constant (pKb)

9.51

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

75.00

N113-0034 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with N113-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N113-0034?
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What is the minimum amount of N113-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N113-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N113-0034
  • 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 N113-0034 available by request