3490-5472 Screening compound: cyclopentyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3490-5472 Screening compound: cyclopentyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3490-5472 Screening compound: cyclopentyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3490-5472
cyclopentyl 4-(4-hydroxy-3-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

3490-5472

Molecular Formula

C22H24N2O6 (C22 H24 N2 O6)

Compound Name

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

IUPAC name

cyclopentyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc3)cc([N+]([O-])=O)c3O)C1=O)=C2C(OC1CCCC1)=O

InChI

InChI=1S/C22H24N2O6/c1-12-19(22(27)30-14-5-2-3-6-14)20(21-15(23-12)7-4-8-18(21)26)13-9-10-17(25)16(11-13)24(28)29/h9-11,14,20,23,25H,2-8H2,1H3/t20-/m0/s1

InChI Key

SPBCRMDLNNKOAQ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD00771164

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.846

Distribution Coefficient, logD

-0.050

Water Solubility, LogSw

-3.86

Polar Surface Area

94.000

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

3490-5472 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 3490-5472 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5472?
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What is the minimum amount of 3490-5472 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5472
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5472
  • 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 3490-5472 available by request