N114-0076 Screening compound: N~3~-[2-(1-cyclohexenyl)ethyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]nicotinamide

N114-0076 Screening compound: N~3~-[2-(1-cyclohexenyl)ethyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]nicotinamide
N114-0076 Screening compound: N~3~-[2-(1-cyclohexenyl)ethyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N114-0076
N~3~-[2-(1-cyclohexenyl)ethyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]nicotinamide

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

N114-0076

Molecular Formula

C25H34N4O2 (C25 H34 N4 O2)

Compound Name

N~3~-[2-(1-cyclohexenyl)ethyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]nicotinamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(1R2R9R)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]tridecan-11-yl]pyridine-3-carboxamide

SMILES

O=C(c1cccnc1N(C[C@@H](C1)C2)C[C@@H]1[C@@H](CCC1)N2C1=O)NCCC1=CCCCC1

InChI

InChI=1S/C25H34N4O2/c30-23-10-4-9-22-20-14-19(16-29(22)23)15-28(17-20)24-21(8-5-12-26-24)25(31)27-13-11-18-6-2-1-3-7-18/h5-6,8,12,19-20,22H,1-4,7,9-11,13-17H2,(H,27,31)/t19-,20+,22+/m0/s1

InChI Key

IMAIGFOHTJGMRQ-TUNNFDKTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.039

Distribution Coefficient, logD

3.039

Water Solubility, LogSw

-3.59

Polar Surface Area

53.352

Acid Dissociation Constant (pKa)

13.11

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

64.00

N114-0076 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 N114-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N114-0076?
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What is the minimum amount of N114-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N114-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N114-0076
  • 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 N114-0076 available by request