C080-0099 Screening compound: ethyl 1-[2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate

C080-0099 Screening compound: ethyl 1-[2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate
C080-0099 Screening compound: ethyl 1-[2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C080-0099
ethyl 1-[2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate

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

C080-0099

Molecular Formula

C28H32N2O7 (C28 H32 N2 O7)

Compound Name

ethyl 1-[2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate

IUPAC name

ethyl 1-[2-(4-ethoxyphenyl)-67-dimethoxy-1-oxo-12-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(C(c(cc1OC)c2cc1OC)=CN(c(cc1)ccc1OCC)C2=O)=O)=O

InChI

InChI=1S/C28H32N2O7/c1-5-36-20-11-9-19(10-12-20)30-17-23(21-14-24(34-3)25(35-4)15-22(21)27(30)32)26(31)29-13-7-8-18(16-29)28(33)37-6-2/h9-12,14-15,17-18H,5-8,13,16H2,1-4H3/t18-/m0/s1

InChI Key

UEAOEBPXSBXTFI-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14717848

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.304

Distribution Coefficient, logD

3.304

Water Solubility, LogSw

-3.46

Polar Surface Area

75.474

Acid Dissociation Constant (pKa)

22.59

Base Dissociation Constant (pKb)

-0.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.30

C080-0099 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)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C080-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C080-0099?
Check Price and Availability of C080-0099, 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 C080-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C080-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C080-0099
  • 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 C080-0099 available by request