C096-1471 Screening compound: 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

C096-1471 Screening compound: 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
C096-1471 Screening compound: 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-1471
2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-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

C096-1471

Molecular Formula

C33H31FN4O3 (C33 H31 FN4 O3)

Compound Name

2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

IUPAC name

2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1234-tetrahydroisoquinolin-1-one

SMILES

COc1ccc(C(C(C(N(CC2)CCN2c2ncccc2)=O)c2c3cccc2)N(Cc(cc2)ccc2F)C3=O)cc1

InChI

InChI=1S/C33H31FN4O3/c1-41-26-15-11-24(12-16-26)31-30(33(40)37-20-18-36(19-21-37)29-8-4-5-17-35-29)27-6-2-3-7-28(27)32(39)38(31)22-23-9-13-25(34)14-10-23/h2-17,30-31H,18-22H2,1H3

InChI Key

LPENJPSCQRYZJO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719697

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.967

Distribution Coefficient, logD

4.958

Water Solubility, LogSw

-4.64

Polar Surface Area

51.615

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.20

C096-1471 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C096-1471 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-1471?
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What is the minimum amount of C096-1471 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-1471
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-1471
  • 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 C096-1471 available by request