3490-5518 Screening compound: benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3490-5518 Screening compound: benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3490-5518 Screening compound: benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3490-5518
benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-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

3490-5518

Molecular Formula

C30H26N2O6 (C30 H26 N2 O6)

Compound Name

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

IUPAC name

benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CC(C1)c2ccccc2)=C(C2c(cc3)cc([N+]([O-])=O)c3O)C1=O)=C2C(OCc1ccccc1)=O

InChI

InChI=1S/C30H26N2O6/c1-18-27(30(35)38-17-19-8-4-2-5-9-19)28(21-12-13-25(33)24(15-21)32(36)37)29-23(31-18)14-22(16-26(29)34)20-10-6-3-7-11-20/h2-13,15,22,28,31,33H,14,16-17H2,1H3

InChI Key

GLHPGZLPYRNVAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00771615

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.957

Distribution Coefficient, logD

1.734

Water Solubility, LogSw

-5.37

Polar Surface Area

94.136

Acid Dissociation Constant (pKa)

3.18

Base Dissociation Constant (pKb)

-2.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.00

3490-5518 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 3490-5518 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5518?
Check Price and Availability of 3490-5518, 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 3490-5518 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5518
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5518
  • 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 3490-5518 available by request