3999-6407 Screening compound: (4-methoxyphenyl)methyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3999-6407 Screening compound: (4-methoxyphenyl)methyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3999-6407 Screening compound: (4-methoxyphenyl)methyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3999-6407
(4-methoxyphenyl)methyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-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

3999-6407

Molecular Formula

C28H31NO4S (C28 H31 NO4 S)

Compound Name

(4-methoxyphenyl)methyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(4-methoxyphenyl)methyl 277-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)ccc3SC)C(OCc(cc3)ccc3OC)=O)=C2C1=O

InChI

InChI=1S/C28H31NO4S/c1-17-24(27(31)33-16-18-6-10-20(32-4)11-7-18)25(19-8-12-21(34-5)13-9-19)26-22(29-17)14-28(2,3)15-23(26)30/h6-13,25,29H,14-16H2,1-5H3/t25-/m0/s1

InChI Key

PTPFFRVDOHSKSC-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02375907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.600

Distribution Coefficient, logD

1.570

Water Solubility, LogSw

-5.62

Polar Surface Area

52.323

Acid Dissociation Constant (pKa)

3.37

Base Dissociation Constant (pKb)

-2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

3999-6407 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 3999-6407 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3999-6407?
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What is the minimum amount of 3999-6407 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3999-6407
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3999-6407
  • 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 3999-6407 available by request