N118-0045 Screening compound: 3-cyclopentyl-N~1~-(1-{[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)propanamide

N118-0045 Screening compound: 3-cyclopentyl-N~1~-(1-{[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)propanamide
N118-0045 Screening compound: 3-cyclopentyl-N~1~-(1-{[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N118-0045
3-cyclopentyl-N~1~-(1-{[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)propanamide

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

N118-0045

Molecular Formula

C25H40N4O3 (C25 H40 N4 O3)

Compound Name

3-cyclopentyl-N~1~-(1-{[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)propanamide

IUPAC name

3-cyclopentyl-N-{1-[(1R2R9S)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]tridecane-11-carbonyl]piperidin-4-yl}propanamide

SMILES

O=C(CCC1CCCC1)NC(CC1)CCN1C(N(C[C@@H](C1)C2)C[C@@H]1[C@@H](CCC1)N2C1=O)=O

InChI

InChI=1S/C25H40N4O3/c30-23(9-8-18-4-1-2-5-18)26-21-10-12-27(13-11-21)25(32)28-15-19-14-20(17-28)22-6-3-7-24(31)29(22)16-19/h18-22H,1-17H2,(H,26,30)/t19-,20+,22+/m0/s1

InChI Key

ODACNFYFIMHTIP-TUNNFDKTSA-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

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.448

Distribution Coefficient, logD

2.448

Water Solubility, LogSw

-2.42

Polar Surface Area

59.217

Acid Dissociation Constant (pKa)

16.14

Base Dissociation Constant (pKb)

2.61

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

88.00

N118-0045 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 N118-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N118-0045?
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What is the minimum amount of N118-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N118-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N118-0045
  • 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 N118-0045 available by request