4223-6716 Screening compound: cyclopentyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4223-6716 Screening compound: cyclopentyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4223-6716 Screening compound: cyclopentyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4223-6716
cyclopentyl 4-(4-tert-butylphenyl)-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

4223-6716

Molecular Formula

C26H33NO3 (C26 H33 NO3)

Compound Name

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

IUPAC name

cyclopentyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C)c1ccc(C2C(C(CCC3)=O)=C3NC(C)=C2C(OC2CCCC2)=O)cc1

InChI

InChI=1S/C26H33NO3/c1-16-22(25(29)30-19-8-5-6-9-19)23(24-20(27-16)10-7-11-21(24)28)17-12-14-18(15-13-17)26(2,3)4/h12-15,19,23,27H,5-11H2,1-4H3/t23-/m0/s1

InChI Key

YDNMGKYLKVTRTI-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02627241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.783

Distribution Coefficient, logD

1.887

Water Solubility, LogSw

-5.62

Polar Surface Area

44.371

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.80

4223-6716 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4223-6716 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4223-6716?
Check Price and Availability of 4223-6716, 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 4223-6716 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4223-6716
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4223-6716
  • 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 4223-6716 available by request