1781-2013 Screening compound: propyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1781-2013 Screening compound: propyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1781-2013 Screening compound: propyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1781-2013
propyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-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

1781-2013

Molecular Formula

C23H29NO6 (C23 H29 NO6)

Compound Name

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

IUPAC name

propyl 2-methyl-5-oxo-4-(345-trimethoxyphenyl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCOC(C(C1c(cc2OC)cc(OC)c2OC)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C23H29NO6/c1-6-10-30-23(26)19-13(2)24-15-8-7-9-16(25)21(15)20(19)14-11-17(27-3)22(29-5)18(12-14)28-4/h11-12,20,24H,6-10H2,1-5H3/t20-/m0/s1

InChI Key

CQDIWAPRONQFCI-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD00753308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.530

Distribution Coefficient, logD

-0.366

Water Solubility, LogSw

-3.61

Polar Surface Area

67.947

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

1781-2013 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1781-2013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1781-2013?
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What is the minimum amount of 1781-2013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2013
  • 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 1781-2013 available by request