4099-6624 Screening compound: 2-methylpropyl 2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6624 Screening compound: 2-methylpropyl 2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6624 Screening compound: 2-methylpropyl 2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6624
2-methylpropyl 2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-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

4099-6624

Molecular Formula

C22H29NO3S (C22 H29 NO3 S)

Compound Name

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

IUPAC name

2-methylpropyl 277-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)COC(C(C1c2ccc(C)s2)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C22H29NO3S/c1-12(2)11-26-21(25)18-14(4)23-15-9-22(5,6)10-16(24)19(15)20(18)17-8-7-13(3)27-17/h7-8,12,20,23H,9-11H2,1-6H3/t20-/m0/s1

InChI Key

XVBWIKKCCJZGJB-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02633510

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.992

Distribution Coefficient, logD

0.552

Water Solubility, LogSw

-4.69

Polar Surface Area

46.069

Acid Dissociation Constant (pKa)

2.96

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

4099-6624 in Drug Discovery

Included in Screening Libraries

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

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 4099-6624 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6624?
Check Price and Availability of 4099-6624, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4099-6624 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6624
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6624
  • 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 4099-6624 available by request