4404-0115 Screening compound: 3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

4404-0115 Screening compound: 3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
4404-0115 Screening compound: 3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0115
3,6-diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-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

4404-0115

Molecular Formula

C35H35NO7 (C35 H35 NO7)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C(CC1=C2C(c3cc(Oc4ccccc4)ccc3)C(C(OCC)=O)=C(C)N1)c(cccc1)c1OC)C2=O)=O

InChI

InChI=1S/C35H35NO7/c1-5-41-34(38)29-21(3)36-27-20-26(25-17-10-11-18-28(25)40-4)31(35(39)42-6-2)33(37)32(27)30(29)22-13-12-16-24(19-22)43-23-14-8-7-9-15-23/h7-19,26,30-31,36H,5-6,20H2,1-4H3

InChI Key

RFTHGYVUIMIHLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05151815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

581.67

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.677

Distribution Coefficient, logD

2.454

Water Solubility, LogSw

-5.57

Polar Surface Area

79.434

Acid Dissociation Constant (pKa)

3.18

Base Dissociation Constant (pKb)

-4.03

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

28.60

4404-0115 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 4404-0115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0115?
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What is the minimum amount of 4404-0115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0115
  • 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 4404-0115 available by request