3490-5514 Screening compound: benzyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3490-5514 Screening compound: benzyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3490-5514 Screening compound: benzyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3490-5514
benzyl 4-[4-(dimethylamino)phenyl]-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

3490-5514

Molecular Formula

C32H32N2O3 (C32 H32 N2 O3)

Compound Name

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

IUPAC name

benzyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CC(C1)c2ccccc2)=C(C2c(cc3)ccc3N(C)C)C1=O)=C2C(OCc1ccccc1)=O

InChI

InChI=1S/C32H32N2O3/c1-21-29(32(36)37-20-22-10-6-4-7-11-22)30(24-14-16-26(17-15-24)34(2)3)31-27(33-21)18-25(19-28(31)35)23-12-8-5-9-13-23/h4-17,25,30,33H,18-20H2,1-3H3

InChI Key

UJNVOARVEZIRFW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00771624

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.190

Distribution Coefficient, logD

1.967

Water Solubility, LogSw

-5.66

Polar Surface Area

47.312

Acid Dissociation Constant (pKa)

3.18

Base Dissociation Constant (pKb)

8.90

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

3490-5514 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 3490-5514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5514?
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What is the minimum amount of 3490-5514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5514
  • 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 3490-5514 available by request