K781-4017 Screening compound: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-heptyl-3-nitrobenzamide

K781-4017 Screening compound: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-heptyl-3-nitrobenzamide
K781-4017 Screening compound: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-heptyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-4017
4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-heptyl-3-nitrobenzamide

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

K781-4017

Molecular Formula

C21H31N3O5 (C21 H31 N3 O5)

Compound Name

4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-heptyl-3-nitrobenzamide

IUPAC name

4-{14-dioxa-8-azaspiro[4.5]decan-8-yl}-N-heptyl-3-nitrobenzamide

SMILES

CCCCCCCNC(c(cc1)cc([N+]([O-])=O)c1N(CC1)CCC11OCCO1)=O

InChI

InChI=1S/C21H31N3O5/c1-2-3-4-5-6-11-22-20(25)17-7-8-18(19(16-17)24(26)27)23-12-9-21(10-13-23)28-14-15-29-21/h7-8,16H,2-6,9-15H2,1H3,(H,22,25)

InChI Key

DYPVSPFEZVHKNK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02937301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.764

Distribution Coefficient, logD

3.764

Water Solubility, LogSw

-3.85

Polar Surface Area

75.434

Acid Dissociation Constant (pKa)

12.21

Base Dissociation Constant (pKb)

-0.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

K781-4017 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K781-4017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-4017?
Check Price and Availability of K781-4017, 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 K781-4017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-4017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-4017
  • 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 K781-4017 available by request