C125-1306 Screening compound: N-[4-(4-benzylpiperidine-1-carbonyl)-1-oxo-1,2-dihydroisoquinolin-2-yl]-3,5-dimethoxybenzamide

C125-1306 Screening compound: N-[4-(4-benzylpiperidine-1-carbonyl)-1-oxo-1,2-dihydroisoquinolin-2-yl]-3,5-dimethoxybenzamide
C125-1306 Screening compound: N-[4-(4-benzylpiperidine-1-carbonyl)-1-oxo-1,2-dihydroisoquinolin-2-yl]-3,5-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C125-1306
N-[4-(4-benzylpiperidine-1-carbonyl)-1-oxo-1,2-dihydroisoquinolin-2-yl]-3,5-dimethoxybenzamide

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

C125-1306

Molecular Formula

C31H31N3O5 (C31 H31 N3 O5)

Compound Name

N-[4-(4-benzylpiperidine-1-carbonyl)-1-oxo-1,2-dihydroisoquinolin-2-yl]-3,5-dimethoxybenzamide

IUPAC name

N-[4-(4-benzylpiperidine-1-carbonyl)-1-oxo-12-dihydroisoquinolin-2-yl]-35-dimethoxybenzamide

SMILES

COc1cc(C(NN(C=C(C(N2CCC(Cc3ccccc3)CC2)=O)c2c3cccc2)C3=O)=O)cc(OC)c1

InChI

InChI=1S/C31H31N3O5/c1-38-24-17-23(18-25(19-24)39-2)29(35)32-34-20-28(26-10-6-7-11-27(26)31(34)37)30(36)33-14-12-22(13-15-33)16-21-8-4-3-5-9-21/h3-11,17-20,22H,12-16H2,1-2H3,(H,32,35)

InChI Key

ASJVAZNDLBMBEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14721021

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.409

Distribution Coefficient, logD

4.409

Water Solubility, LogSw

-4.44

Polar Surface Area

73.525

Acid Dissociation Constant (pKa)

10.81

Base Dissociation Constant (pKb)

2.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.80

C125-1306 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 C125-1306 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C125-1306?
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What is the minimum amount of C125-1306 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C125-1306
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C125-1306
  • 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 C125-1306 available by request