1716-1900 Screening compound: cyclohexyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1716-1900 Screening compound: cyclohexyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1716-1900 Screening compound: cyclohexyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1716-1900
cyclohexyl 4-[4-(benzyloxy)-3-methoxyphenyl]-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

1716-1900

Molecular Formula

C33H39NO5 (C33 H39 NO5)

Compound Name

cyclohexyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

cyclohexyl 4-[4-(benzyloxy)-3-methoxyphenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)cc(OC)c3OCc3ccccc3)C(OC3CCCCC3)=O)=C2C1=O

InChI

InChI=1S/C33H39NO5/c1-21-29(32(36)39-24-13-9-6-10-14-24)30(31-25(34-21)18-33(2,3)19-26(31)35)23-15-16-27(28(17-23)37-4)38-20-22-11-7-5-8-12-22/h5,7-8,11-12,15-17,24,30,34H,6,9-10,13-14,18-20H2,1-4H3/t30-/m0/s1

InChI Key

PFKHZLWKPXNETG-PMERELPUSA-N

MDL Number (MFCD)

MFCD00753122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.68

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

6.578

Distribution Coefficient, logD

2.291

Water Solubility, LogSw

-5.65

Polar Surface Area

58.950

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

1716-1900 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 1716-1900 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1716-1900 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1716-1900
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1716-1900
  • 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 1716-1900 available by request