C080-0089 Screening compound: 4-(4-benzylpiperazine-1-carbonyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one

C080-0089 Screening compound: 4-(4-benzylpiperazine-1-carbonyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one
C080-0089 Screening compound: 4-(4-benzylpiperazine-1-carbonyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C080-0089
4-(4-benzylpiperazine-1-carbonyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-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

C080-0089

Molecular Formula

C31H33N3O5 (C31 H33 N3 O5)

Compound Name

4-(4-benzylpiperazine-1-carbonyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one

IUPAC name

4-(4-benzylpiperazine-1-carbonyl)-2-(4-ethoxyphenyl)-67-dimethoxy-12-dihydroisoquinolin-1-one

SMILES

CCOc(cc1)ccc1N(C=C(C(N1CCN(Cc2ccccc2)CC1)=O)c(cc1OC)c2cc1OC)C2=O

InChI

InChI=1S/C31H33N3O5/c1-4-39-24-12-10-23(11-13-24)34-21-27(25-18-28(37-2)29(38-3)19-26(25)31(34)36)30(35)33-16-14-32(15-17-33)20-22-8-6-5-7-9-22/h5-13,18-19,21H,4,14-17,20H2,1-3H3

InChI Key

KWWNLUUYBBKJHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.672

Distribution Coefficient, logD

3.642

Water Solubility, LogSw

-3.77

Polar Surface Area

58.328

Acid Dissociation Constant (pKa)

28.77

Base Dissociation Constant (pKb)

6.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.00

C080-0089 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C080-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C080-0089?
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What is the minimum amount of C080-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C080-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C080-0089
  • 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 C080-0089 available by request