N113-0032 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-[4-(3-methoxyphenyl)piperazino]-1-butanone

N113-0032 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-[4-(3-methoxyphenyl)piperazino]-1-butanone
N113-0032 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-[4-(3-methoxyphenyl)piperazino]-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound N113-0032
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-1-[4-(3-methoxyphenyl)piperazino]-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

N113-0032

Molecular Formula

C29H40N4O2 (C29 H40 N4 O2)

Compound Name

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

IUPAC name

4-[(1S2R5S)-7-benzyl-37-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-one

SMILES

COc1cccc(N(CC2)CCN2C(CCC[C@H]2NC[C@H]3CN(Cc4ccccc4)C[C@@H]2C3)=O)c1

InChI

InChI=1S/C29H40N4O2/c1-35-27-10-5-9-26(18-27)32-13-15-33(16-14-32)29(34)12-6-11-28-25-17-24(19-30-28)21-31(22-25)20-23-7-3-2-4-8-23/h2-5,7-10,18,24-25,28,30H,6,11-17,19-22H2,1H3/t24-,25+,28-/m1/s1

InChI Key

XMNCPGKFXIEKID-CERRFVOPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

476.66

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.477

Distribution Coefficient, logD

1.368

Water Solubility, LogSw

-3.89

Polar Surface Area

42.991

Acid Dissociation Constant (pKa)

24.47

Base Dissociation Constant (pKb)

9.51

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

55.17

N113-0032 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with N113-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N113-0032?
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What is the minimum amount of N113-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N113-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N113-0032
  • 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 N113-0032 available by request