4298-0059 Screening compound: (4-ethylphenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanone

4298-0059 Screening compound: (4-ethylphenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanone
4298-0059 Screening compound: (4-ethylphenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4298-0059
(4-ethylphenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanone

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

4298-0059

Molecular Formula

C16H21N3O (C16 H21 N3 O)

Compound Name

(4-ethylphenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanone

IUPAC name

7-(4-ethylbenzoyl)-135-triazatricyclo[3.3.1.1^{37}]decane

SMILES

CCc(cc1)ccc1C(C(C1)(C2)CN3CN2CN1C3)=O

InChI

InChI=1S/C16H21N3O/c1-2-13-3-5-14(6-4-13)15(20)16-7-17-10-18(8-16)12-19(9-16)11-17/h3-6H,2,7-12H2,1H3

InChI Key

BHWBHFOCUIYOJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00421553

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

271.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.597

Distribution Coefficient, logD

2.595

Water Solubility, LogSw

-2.70

Polar Surface Area

25.497

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

5.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.30

4298-0059 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Fragments Library (11262 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 4298-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4298-0059?
Check Price and Availability of 4298-0059, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4298-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4298-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4298-0059
  • 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 4298-0059 available by request