3192-5331 Screening compound: (oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3192-5331 Screening compound: (oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3192-5331 Screening compound: (oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3192-5331
(oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-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

3192-5331

Molecular Formula

C24H28N2O8 (C24 H28 N2 O8)

Compound Name

(oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc1cc(C2C(C(CCC3)=O)=C3NC(C)=C2C(OCC2OCCC2)=O)cc([N+]([O-])=O)c1O

InChI

InChI=1S/C24H28N2O8/c1-3-32-19-11-14(10-17(23(19)28)26(30)31)21-20(24(29)34-12-15-6-5-9-33-15)13(2)25-16-7-4-8-18(27)22(16)21/h10-11,15,21,25,28H,3-9,12H2,1-2H3

InChI Key

RKLJFTMXRLCRAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01975538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.49

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.091

Distribution Coefficient, logD

-0.805

Water Solubility, LogSw

-3.42

Polar Surface Area

109.203

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

3192-5331 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 3192-5331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3192-5331?
Check Price and Availability of 3192-5331, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3192-5331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3192-5331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3192-5331
  • 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 3192-5331 available by request