4404-0039 Screening compound: 3,6-diethyl 4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

4404-0039 Screening compound: 3,6-diethyl 4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
4404-0039 Screening compound: 3,6-diethyl 4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0039
3,6-diethyl 4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-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

4404-0039

Molecular Formula

C30H33NO7 (C30 H33 NO7)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C(CC1=C2C(c3cc(OC)ccc3)C(C(OCC)=O)=C(C)N1)c(cc1)ccc1OC)C2=O)=O

InChI

InChI=1S/C30H33NO7/c1-6-37-29(33)24-17(3)31-23-16-22(18-11-13-20(35-4)14-12-18)26(30(34)38-7-2)28(32)27(23)25(24)19-9-8-10-21(15-19)36-5/h8-15,22,25-26,31H,6-7,16H2,1-5H3

InChI Key

KHUZOQPDPNLGIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03081466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.955

Distribution Coefficient, logD

0.732

Water Solubility, LogSw

-4.63

Polar Surface Area

80.143

Acid Dissociation Constant (pKa)

3.18

Base Dissociation Constant (pKb)

-3.78

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.70

4404-0039 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 4404-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0039?
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What is the minimum amount of 4404-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0039
  • 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 4404-0039 available by request