3607-5653 Screening compound: 2-phenylethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3607-5653 Screening compound: 2-phenylethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3607-5653 Screening compound: 2-phenylethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3607-5653
2-phenylethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-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

3607-5653

Molecular Formula

C27H27NO5 (C27 H27 NO5)

Compound Name

2-phenylethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-phenylethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc3)ccc3C(OC)=O)C1=O)=C2C(OCCc1ccccc1)=O

InChI

InChI=1S/C27H27NO5/c1-17-23(27(31)33-16-15-18-7-4-3-5-8-18)24(25-21(28-17)9-6-10-22(25)29)19-11-13-20(14-12-19)26(30)32-2/h3-5,7-8,11-14,24,28H,6,9-10,15-16H2,1-2H3/t24-/m0/s1

InChI Key

HHLDUIHZYGCINJ-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD02104455

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.817

Distribution Coefficient, logD

0.922

Water Solubility, LogSw

-4.78

Polar Surface Area

65.871

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

3607-5653 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 3607-5653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3607-5653?
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What is the minimum amount of 3607-5653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3607-5653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3607-5653
  • 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 3607-5653 available by request