C066-2258 Screening compound: 3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N~4~-[2-(4-methylpiperazino)phenyl]-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide

C066-2258 Screening compound: 3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N~4~-[2-(4-methylpiperazino)phenyl]-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
C066-2258 Screening compound: 3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N~4~-[2-(4-methylpiperazino)phenyl]-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-2258
3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N~4~-[2-(4-methylpiperazino)phenyl]-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide

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

C066-2258

Molecular Formula

C30H33FN4O4 (C30 H33 FN4 O4)

Compound Name

3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N~4~-[2-(4-methylpiperazino)phenyl]-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide

IUPAC name

3-(2-fluorophenyl)-67-dimethoxy-2-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CN(CC1)CCN1c(cccc1)c1NC(C(C(c(cccc1)c1F)N1C)c(cc(c(OC)c2)OC)c2C1=O)=O

InChI

InChI=1S/C30H33FN4O4/c1-33-13-15-35(16-14-33)24-12-8-7-11-23(24)32-29(36)27-20-17-25(38-3)26(39-4)18-21(20)30(37)34(2)28(27)19-9-5-6-10-22(19)31/h5-12,17-18,27-28H,13-16H2,1-4H3,(H,32,36)

InChI Key

KQBUHISUWLQFKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14715250

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.428

Distribution Coefficient, logD

2.953

Water Solubility, LogSw

-3.88

Polar Surface Area

59.971

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

7.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.33

C066-2258 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C066-2258 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-2258?
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What is the minimum amount of C066-2258 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-2258
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-2258
  • 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 C066-2258 available by request