C080-0091 Screening compound: 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

C080-0091 Screening compound: 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
C080-0091 Screening compound: 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C080-0091
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-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

C080-0091

Molecular Formula

C29H30N4O5 (C29 H30 N4 O5)

Compound Name

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

IUPAC name

2-(4-ethoxyphenyl)-67-dimethoxy-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-12-dihydroisoquinolin-1-one

SMILES

CCOc(cc1)ccc1N(C=C(C(N(CC1)CCN1c1ncccc1)=O)c(cc1OC)c2cc1OC)C2=O

InChI

InChI=1S/C29H30N4O5/c1-4-38-21-10-8-20(9-11-21)33-19-24(22-17-25(36-2)26(37-3)18-23(22)29(33)35)28(34)32-15-13-31(14-16-32)27-7-5-6-12-30-27/h5-12,17-19H,4,13-16H2,1-3H3

InChI Key

CEULIARXBZVGAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.658

Distribution Coefficient, logD

3.649

Water Solubility, LogSw

-3.72

Polar Surface Area

66.559

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

C080-0091 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

GPCR Targeted Library (31838 compounds)

Targeted Diversity Library (40567 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C080-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C080-0091?
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What is the minimum amount of C080-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C080-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C080-0091
  • 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 C080-0091 available by request