8016-8185 Screening compound: 3'-methyl-5'-(1-naphthyl)-1-prop-2-yn-1-yl-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione

8016-8185 Screening compound: 3'-methyl-5'-(1-naphthyl)-1-prop-2-yn-1-yl-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione
8016-8185 Screening compound: 3'-methyl-5'-(1-naphthyl)-1-prop-2-yn-1-yl-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8185
3'-methyl-5'-(1-naphthyl)-1-prop-2-yn-1-yl-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'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

8016-8185

Molecular Formula

C27H21N3O3 (C27 H21 N3 O3)

Compound Name

3'-methyl-5'-(1-naphthyl)-1-prop-2-yn-1-yl-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione

IUPAC name

3'-methyl-5'-(naphthalen-1-yl)-1-(prop-2-yn-1-yl)-123'3'a4'5'6'6'a-octahydro-2'H-spiro[indole-31'-pyrrolo[34-c]pyrrole]-24'6'-trione

SMILES

CC(C(C1C(N2c3cccc4ccccc34)=O)C2=O)NC1(c(cccc1)c1N1CC#C)C1=O

InChI

InChI=1S/C27H21N3O3/c1-3-15-29-21-13-7-6-12-19(21)27(26(29)33)23-22(16(2)28-27)24(31)30(25(23)32)20-14-8-10-17-9-4-5-11-18(17)20/h1,4-14,16,22-23,28H,15H2,2H3

InChI Key

HBVMINZDGDUTGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05859445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.319

Distribution Coefficient, logD

3.319

Water Solubility, LogSw

-3.73

Polar Surface Area

57.074

Acid Dissociation Constant (pKa)

14.73

Base Dissociation Constant (pKb)

3.50

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

22.22

8016-8185 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-8185 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8185?
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What is the minimum amount of 8016-8185 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8185
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8185
  • 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 8016-8185 available by request