N117-0096 Screening compound: (1R,11aR)-3-{[4-(1,4'-bipiperidin-1'-ylcarbonyl)piperidin-1-yl]carbonyl}decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

N117-0096 Screening compound: (1R,11aR)-3-{[4-(1,4'-bipiperidin-1'-ylcarbonyl)piperidin-1-yl]carbonyl}decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
N117-0096 Screening compound: (1R,11aR)-3-{[4-(1,4'-bipiperidin-1'-ylcarbonyl)piperidin-1-yl]carbonyl}decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N117-0096
(1R,11aR)-3-{[4-(1,4'-bipiperidin-1'-ylcarbonyl)piperidin-1-yl]carbonyl}decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

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

N117-0096

Molecular Formula

C28H45N5O3 (C28 H45 N5 O3)

Compound Name

(1R,11aR)-3-{[4-(1,4'-bipiperidin-1'-ylcarbonyl)piperidin-1-yl]carbonyl}decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

IUPAC name

(1R2R9S)-11-(4-{[14'-bipiperidine]-1'-carbonyl}piperidine-1-carbonyl)-711-diazatricyclo[7.3.1.0^{27}]tridecan-6-one

SMILES

O=C(C(CC1)CCN1C(N(C[C@@H](C1)C2)C[C@@H]1[C@@H](CCC1)N2C1=O)=O)N(CC1)CCC1N1CCCCC1

InChI

InChI=1S/C28H45N5O3/c34-26-6-4-5-25-23-17-21(19-33(25)26)18-32(20-23)28(36)31-13-7-22(8-14-31)27(35)30-15-9-24(10-16-30)29-11-2-1-3-12-29/h21-25H,1-20H2/t21-,23+,25+/m0/s1

InChI Key

CQVNGMVLUFLESN-QQKQFIJSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.968

Distribution Coefficient, logD

-1.587

Water Solubility, LogSw

-1.96

Polar Surface Area

54.668

Acid Dissociation Constant (pKa)

23.62

Base Dissociation Constant (pKb)

10.96

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

89.29

N117-0096 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with N117-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N117-0096?
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What is the minimum amount of N117-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N117-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N117-0096
  • 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 N117-0096 available by request