J099-0181 Screening compound: N~5~-(4-butylphenyl)-2-methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

J099-0181 Screening compound: N~5~-(4-butylphenyl)-2-methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide
J099-0181 Screening compound: N~5~-(4-butylphenyl)-2-methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J099-0181
N~5~-(4-butylphenyl)-2-methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

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

J099-0181

Molecular Formula

C23H24N2O2 (C23 H24 N2 O2)

Compound Name

N~5~-(4-butylphenyl)-2-methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

IUPAC name

N-(4-butylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{412}]dodeca-468(12)10-tetraene-10-carboxamide

SMILES

CCCCc(cc1)ccc1NC(C1=CN(C(C)Cc2ccc3)c2c3C1=O)=O

InChI

InChI=1S/C23H24N2O2/c1-3-4-6-16-9-11-18(12-10-16)24-23(27)20-14-25-15(2)13-17-7-5-8-19(21(17)25)22(20)26/h5,7-12,14-15H,3-4,6,13H2,1-2H3,(H,24,27)/t15-/m1/s1

InChI Key

HLWBQCVBJBNCBV-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD15081039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.373

Distribution Coefficient, logD

5.372

Water Solubility, LogSw

-5.35

Polar Surface Area

39.981

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

0.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

J099-0181 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J099-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J099-0181?
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What is the minimum amount of J099-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J099-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J099-0181
  • 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 J099-0181 available by request