3879-6051 Screening compound: propan-2-yl 2,7,7-trimethyl-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3879-6051 Screening compound: propan-2-yl 2,7,7-trimethyl-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3879-6051 Screening compound: propan-2-yl 2,7,7-trimethyl-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3879-6051
propan-2-yl 2,7,7-trimethyl-4-(2-methylphenyl)-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

3879-6051

Molecular Formula

C23H29NO3 (C23 H29 NO3)

Compound Name

propan-2-yl 2,7,7-trimethyl-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

propan-2-yl 277-trimethyl-4-(2-methylphenyl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)OC(C(C1c2c(C)cccc2)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C23H29NO3/c1-13(2)27-22(26)19-15(4)24-17-11-23(5,6)12-18(25)21(17)20(19)16-10-8-7-9-14(16)3/h7-10,13,20,24H,11-12H2,1-6H3/t20-/m0/s1

InChI Key

ZQDYASFTJTZOCP-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02188041

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.870

Distribution Coefficient, logD

0.583

Water Solubility, LogSw

-4.59

Polar Surface Area

44.354

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-3.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

3879-6051 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 3879-6051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3879-6051?
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What is the minimum amount of 3879-6051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3879-6051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3879-6051
  • 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 3879-6051 available by request