1630-0451 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1630-0451 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1630-0451 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0451
methyl 2,7,7-trimethyl-5-oxo-4-phenyl-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

1630-0451

Molecular Formula

C20H23NO3 (C20 H23 NO3)

Compound Name

methyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 277-trimethyl-5-oxo-4-phenyl-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3ccccc3)C(OC)=O)=C2C1=O

InChI

InChI=1S/C20H23NO3/c1-12-16(19(23)24-4)17(13-8-6-5-7-9-13)18-14(21-12)10-20(2,3)11-15(18)22/h5-9,17,21H,10-11H2,1-4H3/t17-/m0/s1

InChI Key

QVQKQVCVNNTYJF-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD00387859

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.388

Distribution Coefficient, logD

-0.899

Water Solubility, LogSw

-3.59

Polar Surface Area

45.095

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

1630-0451 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

BRD4 Targeted Library (4534 compounds)

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with 1630-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0451?
Check Price and Availability of 1630-0451, 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 1630-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0451
  • 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 1630-0451 available by request