E616-1104 Screening compound: ethyl 3-methyl-4-{[4-(4-nitrophenyl)piperazino]carbonyl}-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

E616-1104 Screening compound: ethyl 3-methyl-4-{[4-(4-nitrophenyl)piperazino]carbonyl}-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
E616-1104 Screening compound: ethyl 3-methyl-4-{[4-(4-nitrophenyl)piperazino]carbonyl}-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E616-1104
ethyl 3-methyl-4-{[4-(4-nitrophenyl)piperazino]carbonyl}-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

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

E616-1104

Molecular Formula

C23H28N4O7 (C23 H28 N4 O7)

Compound Name

ethyl 3-methyl-4-{[4-(4-nitrophenyl)piperazino]carbonyl}-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

IUPAC name

ethyl 3-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

SMILES

CCOC(N(CC1)CCC1(C(C(N(CC1)CCN1c(cc1)ccc1[N+]([O-])=O)=O)=C1C)OC1=O)=O

InChI

InChI=1S/C23H28N4O7/c1-3-33-22(30)26-10-8-23(9-11-26)19(16(2)21(29)34-23)20(28)25-14-12-24(13-15-25)17-4-6-18(7-5-17)27(31)32/h4-7H,3,8-15H2,1-2H3

InChI Key

ABUUAULTCWLTJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14904724

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.417

Distribution Coefficient, logD

2.417

Water Solubility, LogSw

-2.43

Polar Surface Area

97.134

Acid Dissociation Constant (pKa)

27.95

Base Dissociation Constant (pKb)

0.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.17

E616-1104 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with E616-1104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E616-1104?
Check Price and Availability of E616-1104, 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 E616-1104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E616-1104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E616-1104
  • 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 E616-1104 available by request