1781-2016 Screening compound: methyl 4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1781-2016 Screening compound: methyl 4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1781-2016 Screening compound: methyl 4-(4-ethoxy-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 1781-2016
methyl 4-(4-ethoxy-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

1781-2016

Molecular Formula

C23H29NO5 (C23 H29 NO5)

Compound Name

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

IUPAC name

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

SMILES

CCOc(ccc(C1C(C(CC(C)(C)C2)=O)=C2NC(C)=C1C(OC)=O)c1)c1OC

InChI

InChI=1S/C23H29NO5/c1-7-29-17-9-8-14(10-18(17)27-5)20-19(22(26)28-6)13(2)24-15-11-23(3,4)12-16(25)21(15)20/h8-10,20,24H,7,11-12H2,1-6H3/t20-/m0/s1

InChI Key

RPHPTPVFMSKOSY-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD00753116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.385

Distribution Coefficient, logD

-0.903

Water Solubility, LogSw

-3.57

Polar Surface Area

59.936

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

1781-2016 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 1781-2016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1781-2016?
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What is the minimum amount of 1781-2016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2016
  • 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 1781-2016 available by request