8016-6631 Screening compound: 1,2'-dibenzyl-3a',6',7',8',8a',8b'-hexahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'(1H,2'H)-trione

8016-6631 Screening compound: 1,2'-dibenzyl-3a',6',7',8',8a',8b'-hexahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'(1H,2'H)-trione
8016-6631 Screening compound: 1,2'-dibenzyl-3a',6',7',8',8a',8b'-hexahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'(1H,2'H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6631
1,2'-dibenzyl-3a',6',7',8',8a',8b'-hexahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'(1H,2'H)-trione

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

8016-6631

Molecular Formula

C30H27N3O3 (C30 H27 N3 O3)

Compound Name

1,2'-dibenzyl-3a',6',7',8',8a',8b'-hexahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'(1H,2'H)-trione

IUPAC name

12'-dibenzyl-122'3'3'a6'7'8'8'a8'b-decahydro-1'H-spiro[indole-34'-pyrrolo[34-a]pyrrolizine]-1'23'-trione

SMILES

O=C(C1C2C(c(cccc3)c3N3Cc4ccccc4)(C3=O)N3C1CCC3)N(Cc1ccccc1)C2=O

InChI

InChI=1S/C30H27N3O3/c34-27-25-24-16-9-17-33(24)30(26(25)28(35)32(27)19-21-12-5-2-6-13-21)22-14-7-8-15-23(22)31(29(30)36)18-20-10-3-1-4-11-20/h1-8,10-15,24-26H,9,16-19H2

InChI Key

JXYUNDORNGMXEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858158

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.974

Distribution Coefficient, logD

3.974

Water Solubility, LogSw

-4.37

Polar Surface Area

48.079

Acid Dissociation Constant (pKa)

15.24

Base Dissociation Constant (pKb)

3.61

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

30.00

8016-6631 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with 8016-6631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6631?
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What is the minimum amount of 8016-6631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6631
  • 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 8016-6631 available by request