1781-2002 Screening compound: cyclohexyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1781-2002 Screening compound: cyclohexyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1781-2002 Screening compound: cyclohexyl 4-(4-hydroxy-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 1781-2002
cyclohexyl 4-(4-hydroxy-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

1781-2002

Molecular Formula

C26H33NO5 (C26 H33 NO5)

Compound Name

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

IUPAC name

cyclohexyl 4-(4-hydroxy-3-methoxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)cc(OC)c3O)C(OC3CCCCC3)=O)=C2C1=O

InChI

InChI=1S/C26H33NO5/c1-15-22(25(30)32-17-8-6-5-7-9-17)23(16-10-11-19(28)21(12-16)31-4)24-18(27-15)13-26(2,3)14-20(24)29/h10-12,17,23,27-28H,5-9,13-14H2,1-4H3/t23-/m0/s1

InChI Key

CSTXPNHRQULPID-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD00752957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.620

Distribution Coefficient, logD

0.333

Water Solubility, LogSw

-4.14

Polar Surface Area

68.184

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.80

1781-2002 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Frequent Hitters Library (7624 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1781-2002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1781-2002?
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What is the minimum amount of 1781-2002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2002
  • 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 1781-2002 available by request