N117-0085 Screening compound: N-(cyclohexylmethyl)-1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}piperidine-4-carboxamide

N117-0085 Screening compound: N-(cyclohexylmethyl)-1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}piperidine-4-carboxamide
N117-0085 Screening compound: N-(cyclohexylmethyl)-1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N117-0085
N-(cyclohexylmethyl)-1-{[(1R,11aR)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}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

N117-0085

Molecular Formula

C25H40N4O3 (C25 H40 N4 O3)

Compound Name

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

IUPAC name

N-(cyclohexylmethyl)-1-[(1R2R9S)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]tridecane-11-carbonyl]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)NCC1CCCCC1

InChI

InChI=1S/C25H40N4O3/c30-23-8-4-7-22-21-13-19(16-29(22)23)15-28(17-21)25(32)27-11-9-20(10-12-27)24(31)26-14-18-5-2-1-3-6-18/h18-22H,1-17H2,(H,26,31)/t19-,21+,22+/m0/s1

InChI Key

STGXKYJLNONFQB-KSEOMHKRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.717

Distribution Coefficient, logD

2.717

Water Solubility, LogSw

-2.84

Polar Surface Area

59.531

Acid Dissociation Constant (pKa)

14.15

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

88.00

N117-0085 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with N117-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N117-0085?
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What is the minimum amount of N117-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N117-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N117-0085
  • 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 N117-0085 available by request