C034-0631 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide

C034-0631 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide
C034-0631 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C034-0631
N~1~-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)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

C034-0631

Molecular Formula

C20H20N2O5 (C20 H20 N2 O5)

Compound Name

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

IUPAC name

N-(2H-13-benzodioxol-5-yl)-3-{35-dioxo-4-azatricyclo[5.2.2.0^{26}]undec-8-en-4-yl}propanamide

SMILES

O=C(CCN(C(C1C(CC2)C=CC2C11)=O)C1=O)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C20H20N2O5/c23-16(21-13-5-6-14-15(9-13)27-10-26-14)7-8-22-19(24)17-11-1-2-12(4-3-11)18(17)20(22)25/h1-2,5-6,9,11-12,17-18H,3-4,7-8,10H2,(H,21,23)

InChI Key

ULZHQMURVVZPHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062592

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.684

Distribution Coefficient, logD

1.684

Water Solubility, LogSw

-2.37

Polar Surface Area

69.847

Acid Dissociation Constant (pKa)

10.88

Base Dissociation Constant (pKb)

-1.02

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

45.00

C034-0631 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C034-0631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C034-0631?
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What is the minimum amount of C034-0631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C034-0631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C034-0631
  • 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 C034-0631 available by request