4404-0091 Screening compound: 3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

4404-0091 Screening compound: 3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
4404-0091 Screening compound: 3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0091
3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

4404-0091

Molecular Formula

C29H30N2O8 (C29 H30 N2 O8)

Compound Name

3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

IUPAC name

36-diethyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCOC(C(C(CC1=C2C(c3cccc([N+]([O-])=O)c3)C(C(OCC)=O)=C(C)N1)c(cccc1)c1OC)C2=O)=O

InChI

InChI=1S/C29H30N2O8/c1-5-38-28(33)23-16(3)30-21-15-20(19-12-7-8-13-22(19)37-4)25(29(34)39-6-2)27(32)26(21)24(23)17-10-9-11-18(14-17)31(35)36/h7-14,20,24-25,30H,5-6,15H2,1-4H3

InChI Key

LUZKFCDCVPGMPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05151812

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.57

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.907

Distribution Coefficient, logD

0.684

Water Solubility, LogSw

-4.59

Polar Surface Area

106.068

Acid Dissociation Constant (pKa)

3.18

Base Dissociation Constant (pKb)

-4.03

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

34.50

4404-0091 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 4404-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0091?
Check Price and Availability of 4404-0091, 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 4404-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0091
  • 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 4404-0091 available by request