C034-0586 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)-N~1~-(3-methoxyphenyl)propanamide

C034-0586 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)-N~1~-(3-methoxyphenyl)propanamide
C034-0586 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)-N~1~-(3-methoxyphenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C034-0586
3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)-N~1~-(3-methoxyphenyl)propanamide

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

C034-0586

Molecular Formula

C20H22N2O4 (C20 H22 N2 O4)

Compound Name

3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)-N~1~-(3-methoxyphenyl)propanamide

IUPAC name

3-{35-dioxo-4-azatricyclo[5.2.2.0^{26}]undec-8-en-4-yl}-N-(3-methoxyphenyl)propanamide

SMILES

COc1cccc(NC(CCN(C(C2C(CC3)C=CC3C22)=O)C2=O)=O)c1

InChI

InChI=1S/C20H22N2O4/c1-26-15-4-2-3-14(11-15)21-16(23)9-10-22-19(24)17-12-5-6-13(8-7-12)18(17)20(22)25/h2-6,11-13,17-18H,7-10H2,1H3,(H,21,23)

InChI Key

IMJYJORTQOEMRS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.917

Distribution Coefficient, logD

1.917

Water Solubility, LogSw

-2.61

Polar Surface Area

60.276

Acid Dissociation Constant (pKa)

11.20

Base Dissociation Constant (pKb)

-1.59

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

45.00

C034-0586 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C034-0586 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C034-0586?
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What is the minimum amount of C034-0586 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C034-0586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C034-0586
  • 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 C034-0586 available by request