Y042-8768 Screening compound: 3-(1-{[4a-hydroxyoctahydro-2(1H)-isoquinolinyl]carbonyl}propoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

Y042-8768 Screening compound: 3-(1-{[4a-hydroxyoctahydro-2(1H)-isoquinolinyl]carbonyl}propoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
Y042-8768 Screening compound: 3-(1-{[4a-hydroxyoctahydro-2(1H)-isoquinolinyl]carbonyl}propoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-8768
3-(1-{[4a-hydroxyoctahydro-2(1H)-isoquinolinyl]carbonyl}propoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

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

Y042-8768

Molecular Formula

C26H33NO5 (C26 H33 NO5)

Compound Name

3-(1-{[4a-hydroxyoctahydro-2(1H)-isoquinolinyl]carbonyl}propoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

IUPAC name

3-{[1-(4a-hydroxy-decahydroisoquinolin-2-yl)-1-oxobutan-2-yl]oxy}-6H7H8H9H10H-cyclohexa[c]chromen-6-one

SMILES

CCC(C(N(CC1)CC(CCCC2)C12O)=O)Oc(cc1)cc(O2)c1C(CCCC1)=C1C2=O

InChI

InChI=1S/C26H33NO5/c1-2-22(24(28)27-14-13-26(30)12-6-5-7-17(26)16-27)31-18-10-11-20-19-8-3-4-9-21(19)25(29)32-23(20)15-18/h10-11,15,17,22,30H,2-9,12-14,16H2,1H3

InChI Key

MICDTNYKBXNWCV-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.286

Distribution Coefficient, logD

4.286

Water Solubility, LogSw

-4.21

Polar Surface Area

59.273

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

5.25

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

61.54

Y042-8768 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 Y042-8768 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-8768?
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What is the minimum amount of Y042-8768 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-8768
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-8768
  • 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 Y042-8768 available by request