5645-0326 Screening compound: 3-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone

5645-0326 Screening compound: 3-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone
5645-0326 Screening compound: 3-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone alternative view

Chemical Structure Depiction of ChemDiv screening compound 5645-0326
3-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone

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

5645-0326

Molecular Formula

C29H22N2O7 (C29 H22 N2 O7)

Compound Name

3-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone

IUPAC name

3-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)-1'33'3a4566a-octahydrospiro[furo[34-c]pyrrole-12'-indene]-1'3'46-tetrone

SMILES

CCc1ccc(C(C(C2C(N3c(cc4)c(C)cc4[N+]([O-])=O)=O)C3=O)OC2(C(c2c3cccc2)=O)C3=O)cc1

InChI

InChI=1S/C29H22N2O7/c1-3-16-8-10-17(11-9-16)24-22-23(29(38-24)25(32)19-6-4-5-7-20(19)26(29)33)28(35)30(27(22)34)21-13-12-18(31(36)37)14-15(21)2/h4-14,22-24H,3H2,1-2H3

InChI Key

IPVRXYPKVIERMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03490170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.5

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.645

Distribution Coefficient, logD

4.645

Water Solubility, LogSw

-4.62

Polar Surface Area

96.815

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

-8.46

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

24.10

5645-0326 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 5645-0326 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5645-0326?
Check Price and Availability of 5645-0326, 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 5645-0326 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5645-0326
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5645-0326
  • 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 5645-0326 available by request