7534-4162 Screening compound: 3,3-dimethyl-2-oxobutyl 2-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate

7534-4162 Screening compound: 3,3-dimethyl-2-oxobutyl 2-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate
7534-4162 Screening compound: 3,3-dimethyl-2-oxobutyl 2-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 7534-4162
3,3-dimethyl-2-oxobutyl 2-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate

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

7534-4162

Molecular Formula

C25H22N2O5 (C25 H22 N2 O5)

Compound Name

3,3-dimethyl-2-oxobutyl 2-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate

IUPAC name

33-dimethyl-2-oxobutyl 2-{4-methyl-13-dioxo-1H2H3H-pyrrolo[34-c]quinolin-2-yl}benzoate

SMILES

CC(C)(C)C(COC(c(cccc1)c1N(C(c1c2c3ccccc3nc1C)=O)C2=O)=O)=O

InChI

InChI=1S/C25H22N2O5/c1-14-20-21(15-9-5-7-11-17(15)26-14)23(30)27(22(20)29)18-12-8-6-10-16(18)24(31)32-13-19(28)25(2,3)4/h5-12H,13H2,1-4H3

InChI Key

NYUFLLBADBITLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03880713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.694

Distribution Coefficient, logD

3.694

Water Solubility, LogSw

-4.29

Polar Surface Area

71.863

Acid Dissociation Constant (pKa)

23.45

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

7534-4162 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7534-4162 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7534-4162?
Check Price and Availability of 7534-4162, 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 7534-4162 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7534-4162
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7534-4162
  • 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 7534-4162 available by request