8016-7175 Screening compound: 2-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl cyanide

8016-7175 Screening compound: 2-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl cyanide
8016-7175 Screening compound: 2-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7175
2-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl cyanide

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

8016-7175

Molecular Formula

C29H32N2O5S (C29 H32 N2 O5 S)

Compound Name

2-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl cyanide

IUPAC name

2-[25-dioxo-4-(345-trimethoxyphenyl)-12345678-octahydroquinolin-1-yl]-4H5H6H7H8H9H-cycloocta[b]thiophene-3-carbonitrile

SMILES

COc1cc(C(C2)C(C(CCC3)=O)=C3N(c(sc3c4CCCCCC3)c4C#N)C2=O)cc(OC)c1OC

InChI

InChI=1S/C29H32N2O5S/c1-34-23-13-17(14-24(35-2)28(23)36-3)19-15-26(33)31(21-10-8-11-22(32)27(19)21)29-20(16-30)18-9-6-4-5-7-12-25(18)37-29/h13-14,19H,4-12,15H2,1-3H3/t19-/m1/s1

InChI Key

SROZFCAYWDOCNE-LJQANCHMSA-N

MDL Number (MFCD)

MFCD05858606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.807

Distribution Coefficient, logD

4.807

Water Solubility, LogSw

-4.71

Polar Surface Area

69.941

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-5.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.28

8016-7175 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 8016-7175 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7175?
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What is the minimum amount of 8016-7175 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7175
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7175
  • 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 8016-7175 available by request