3404-5365 Screening compound: (oxolan-2-yl)methyl 4-{[1,1'-biphenyl]-4-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3404-5365 Screening compound: (oxolan-2-yl)methyl 4-{[1,1'-biphenyl]-4-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3404-5365 Screening compound: (oxolan-2-yl)methyl 4-{[1,1'-biphenyl]-4-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3404-5365
(oxolan-2-yl)methyl 4-{[1,1'-biphenyl]-4-yl}-2,7,7-trimethyl-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

3404-5365

Molecular Formula

C30H33NO4 (C30 H33 NO4)

Compound Name

(oxolan-2-yl)methyl 4-{[1,1'-biphenyl]-4-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(oxolan-2-yl)methyl 4-{[11'-biphenyl]-4-yl}-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)ccc3-c3ccccc3)C(OCC3OCCC3)=O)=C2C1=O

InChI

InChI=1S/C30H33NO4/c1-19-26(29(33)35-18-23-10-7-15-34-23)27(28-24(31-19)16-30(2,3)17-25(28)32)22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,11-14,23,27,31H,7,10,15-18H2,1-3H3

InChI Key

MTWHQAGVRJHPHU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01975570

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.120

Distribution Coefficient, logD

0.833

Water Solubility, LogSw

-5.37

Polar Surface Area

53.162

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

3404-5365 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 3404-5365 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3404-5365?
Check Price and Availability of 3404-5365, 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 3404-5365 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3404-5365
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3404-5365
  • 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 3404-5365 available by request