5590-0132 Screening compound: methyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

5590-0132 Screening compound: methyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
5590-0132 Screening compound: methyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5590-0132
methyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]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

5590-0132

Molecular Formula

C31H35NO7 (C31 H35 NO7)

Compound Name

methyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

IUPAC name

methyl 4-[1-(34-diethoxyphenyl)-67-diethoxy-3-oxo-1234-tetrahydroisoquinolin-2-yl]benzoate

SMILES

CCOc(ccc(C(c(cc1OCC)c(CC2=O)cc1OCC)N2c(cc1)ccc1C(OC)=O)c1)c1OCC

InChI

InChI=1S/C31H35NO7/c1-6-36-25-15-12-21(16-26(25)37-7-2)30-24-19-28(39-9-4)27(38-8-3)17-22(24)18-29(33)32(30)23-13-10-20(11-14-23)31(34)35-5/h10-17,19,30H,6-9,18H2,1-5H3/t30-/m0/s1

InChI Key

NXRPHKBQHLWNHI-PMERELPUSA-N

MDL Number (MFCD)

MFCD03661788

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.517

Distribution Coefficient, logD

4.517

Water Solubility, LogSw

-4.47

Polar Surface Area

65.332

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

-5.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.50

5590-0132 in Drug Discovery

Included in Screening Libraries

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 5590-0132 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5590-0132?
Check Price and Availability of 5590-0132, 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 5590-0132 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5590-0132
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5590-0132
  • 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 5590-0132 available by request