C168-0515 Screening compound: ethyl 2-{[(2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinyl)carbonyl]amino}benzoate

C168-0515 Screening compound: ethyl 2-{[(2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinyl)carbonyl]amino}benzoate
C168-0515 Screening compound: ethyl 2-{[(2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinyl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C168-0515
ethyl 2-{[(2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinyl)carbonyl]amino}benzoate

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

C168-0515

Molecular Formula

C25H28N2O6 (C25 H28 N2 O6)

Compound Name

ethyl 2-{[(2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinyl)carbonyl]amino}benzoate

IUPAC name

ethyl 2-[67-dimethoxy-2-(2-methylpropyl)-1-oxo-12-dihydroisoquinoline-4-amido]benzoate

SMILES

CCOC(c(cccc1)c1NC(C(c(cc1OC)c2cc1OC)=CN(CC(C)C)C2=O)=O)=O

InChI

InChI=1S/C25H28N2O6/c1-6-33-25(30)16-9-7-8-10-20(16)26-23(28)19-14-27(13-15(2)3)24(29)18-12-22(32-5)21(31-4)11-17(18)19/h7-12,14-15H,6,13H2,1-5H3,(H,26,28)

InChI Key

HZDKJBASDQLQEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723781

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.181

Distribution Coefficient, logD

2.970

Water Solubility, LogSw

-4.21

Polar Surface Area

74.880

Acid Dissociation Constant (pKa)

6.22

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

C168-0515 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C168-0515 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C168-0515?
Check Price and Availability of C168-0515, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C168-0515 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C168-0515
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C168-0515
  • 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 C168-0515 available by request