6058-0003 Screening compound: 2-(1,3-benzodioxol-5-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one

6058-0003 Screening compound: 2-(1,3-benzodioxol-5-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
6058-0003 Screening compound: 2-(1,3-benzodioxol-5-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6058-0003
2-(1,3-benzodioxol-5-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-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

6058-0003

Molecular Formula

C21H28N2O3 (C21 H28 N2 O3)

Compound Name

2-(1,3-benzodioxol-5-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one

IUPAC name

2-(2H-13-benzodioxol-5-yl)-57-bis(propan-2-yl)-13-diazatricyclo[3.3.1.1^{37}]decan-6-one

SMILES

CC(C)C(C1)(CN(C2)C(c(cc3)cc4c3OCO4)N1CC21C(C)C)C1=O

InChI

InChI=1S/C21H28N2O3/c1-13(2)20-8-22-10-21(14(3)4,19(20)24)11-23(9-20)18(22)15-5-6-16-17(7-15)26-12-25-16/h5-7,13-14,18H,8-12H2,1-4H3

InChI Key

QAEGDMZMQDRYHD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03777211

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.625

Distribution Coefficient, logD

3.622

Water Solubility, LogSw

-3.68

Polar Surface Area

37.034

Acid Dissociation Constant (pKa)

27.15

Base Dissociation Constant (pKb)

5.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

6058-0003 in Drug Discovery

Included in Screening Libraries

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Nervous system
  • Cardiovascular
Targets:
  • Kinases
  • Ion Channels

References: we are preparing a list of scientific research reports with 6058-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6058-0003?
Check Price and Availability of 6058-0003, 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 6058-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6058-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6058-0003
  • 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 6058-0003 available by request