5991-0160 Screening compound: (oxolan-2-yl)methyl 4-[3-(benzyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0160 Screening compound: (oxolan-2-yl)methyl 4-[3-(benzyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0160 Screening compound: (oxolan-2-yl)methyl 4-[3-(benzyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0160
(oxolan-2-yl)methyl 4-[3-(benzyloxy)phenyl]-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

5991-0160

Molecular Formula

C31H35NO5 (C31 H35 NO5)

Compound Name

(oxolan-2-yl)methyl 4-[3-(benzyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(oxolan-2-yl)methyl 4-[3-(benzyloxy)phenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3cc(OCc4ccccc4)ccc3)C(OCC3OCCC3)=O)=C2C1=O

InChI

InChI=1S/C31H35NO5/c1-20-27(30(34)37-19-24-13-8-14-35-24)28(29-25(32-20)16-31(2,3)17-26(29)33)22-11-7-12-23(15-22)36-18-21-9-5-4-6-10-21/h4-7,9-12,15,24,28,32H,8,13-14,16-19H2,1-3H3

InChI Key

UTCUJNYURCINBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02188038

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.846

Distribution Coefficient, logD

0.559

Water Solubility, LogSw

-4.94

Polar Surface Area

60.661

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.90

5991-0160 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 5991-0160 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0160?
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What is the minimum amount of 5991-0160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0160
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0160
  • 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 5991-0160 available by request