3490-5528 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3490-5528 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3490-5528 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3490-5528
methyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-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

3490-5528

Molecular Formula

C26H27NO4 (C26 H27 NO4)

Compound Name

methyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 277-trimethyl-5-oxo-4-(3-phenoxyphenyl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3cc(Oc4ccccc4)ccc3)C(OC)=O)=C2C1=O

InChI

InChI=1S/C26H27NO4/c1-16-22(25(29)30-4)23(24-20(27-16)14-26(2,3)15-21(24)28)17-9-8-12-19(13-17)31-18-10-6-5-7-11-18/h5-13,23,27H,14-15H2,1-4H3/t23-/m0/s1

InChI Key

VLOYVUFNHUUOKF-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02104382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.019

Distribution Coefficient, logD

0.732

Water Solubility, LogSw

-4.88

Polar Surface Area

51.843

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

3490-5528 in Drug Discovery

Included in Screening Libraries

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 3490-5528 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5528?
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What is the minimum amount of 3490-5528 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5528
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5528
  • 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 3490-5528 available by request