5991-0316 Screening compound: cyclopentyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0316 Screening compound: cyclopentyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0316 Screening compound: cyclopentyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0316
cyclopentyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-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

5991-0316

Molecular Formula

C31H33NO6 (C31 H33 NO6)

Compound Name

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

IUPAC name

cyclopentyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CC(C1)c(cccc2)c2OC)=C(C2c(cc3)ccc3C(OC)=O)C1=O)=C2C(OC1CCCC1)=O

InChI

InChI=1S/C31H33NO6/c1-18-27(31(35)38-22-8-4-5-9-22)28(19-12-14-20(15-13-19)30(34)37-3)29-24(32-18)16-21(17-25(29)33)23-10-6-7-11-26(23)36-2/h6-7,10-15,21-22,28,32H,4-5,8-9,16-17H2,1-3H3

InChI Key

CJWSDXHMYPVQSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03371071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.035

Distribution Coefficient, logD

1.555

Water Solubility, LogSw

-5.63

Polar Surface Area

72.904

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-3.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.70

5991-0316 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 5991-0316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0316?
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What is the minimum amount of 5991-0316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0316
  • 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 5991-0316 available by request