C168-0248 Screening compound: 2-ethyl-6,7-dimethoxy-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydroisoquinolin-1-one

C168-0248 Screening compound: 2-ethyl-6,7-dimethoxy-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydroisoquinolin-1-one
C168-0248 Screening compound: 2-ethyl-6,7-dimethoxy-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C168-0248
2-ethyl-6,7-dimethoxy-4-{4-[(2,3,4-trimethoxyphenyl)methyl]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

C168-0248

Molecular Formula

C28H35N3O7 (C28 H35 N3 O7)

Compound Name

2-ethyl-6,7-dimethoxy-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydroisoquinolin-1-one

IUPAC name

2-ethyl-67-dimethoxy-4-{4-[(234-trimethoxyphenyl)methyl]piperazine-1-carbonyl}-12-dihydroisoquinolin-1-one

SMILES

CCN(C=C(C(N1CCN(Cc(ccc(OC)c2OC)c2OC)CC1)=O)c(cc1OC)c2cc1OC)C2=O

InChI

InChI=1S/C28H35N3O7/c1-7-30-17-21(19-14-23(35-3)24(36-4)15-20(19)27(30)32)28(33)31-12-10-29(11-13-31)16-18-8-9-22(34-2)26(38-6)25(18)37-5/h8-9,14-15,17H,7,10-13,16H2,1-6H3

InChI Key

VEGPHXOFTKIXON-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.250

Distribution Coefficient, logD

1.920

Water Solubility, LogSw

-2.97

Polar Surface Area

74.711

Acid Dissociation Constant (pKa)

28.77

Base Dissociation Constant (pKb)

7.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C168-0248 in Drug Discovery

Included in Screening Libraries

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 C168-0248 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C168-0248?
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What is the minimum amount of C168-0248 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C168-0248
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C168-0248
  • 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 C168-0248 available by request