1781-1970 Screening compound: benzyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1781-1970 Screening compound: benzyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1781-1970 Screening compound: benzyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1781-1970
benzyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-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

1781-1970

Molecular Formula

C33H33NO4 (C33 H33 NO4)

Compound Name

benzyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

benzyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCOc1c(C2C(C(CC(C3)c4ccccc4)=O)=C3NC(C)=C2C(OCc2ccccc2)=O)cccc1

InChI

InChI=1S/C33H33NO4/c1-3-18-37-29-17-11-10-16-26(29)31-30(33(36)38-21-23-12-6-4-7-13-23)22(2)34-27-19-25(20-28(35)32(27)31)24-14-8-5-9-15-24/h4-17,25,31,34H,3,18-21H2,1-2H3

InChI Key

GBCCISHRAWTPDH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00771594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.394

Distribution Coefficient, logD

3.171

Water Solubility, LogSw

-5.80

Polar Surface Area

52.012

Acid Dissociation Constant (pKa)

3.18

Base Dissociation Constant (pKb)

-2.91

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.30

1781-1970 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Frequent Hitters Library (7624 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1781-1970 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1781-1970 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-1970
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-1970
  • 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 1781-1970 available by request