4099-6673 Screening compound: cyclohexyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6673 Screening compound: cyclohexyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6673 Screening compound: cyclohexyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6673
cyclohexyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-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

4099-6673

Molecular Formula

C29H37NO6 (C29 H37 NO6)

Compound Name

cyclohexyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

cyclohexyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc(cc(C1C(C(CC(C)(C)C2)=O)=C2NC(C)=C1C(OC1CCCCC1)=O)cc1)c1OC(C)=O

InChI

InChI=1S/C29H37NO6/c1-6-34-24-14-19(12-13-23(24)35-18(3)31)26-25(28(33)36-20-10-8-7-9-11-20)17(2)30-21-15-29(4,5)16-22(32)27(21)26/h12-14,20,26,30H,6-11,15-16H2,1-5H3/t26-/m0/s1

InChI Key

VPUNYVFZTVUNLI-SANMLTNESA-N

MDL Number (MFCD)

MFCD02633307

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.096

Distribution Coefficient, logD

0.809

Water Solubility, LogSw

-4.97

Polar Surface Area

72.053

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.20

4099-6673 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4099-6673 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6673?
Check Price and Availability of 4099-6673, 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 4099-6673 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6673
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6673
  • 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 4099-6673 available by request