0423-0417 Screening compound: N~1~-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-N~1~-(2-methoxyphenyl)-1-adamantanecarboxamide

0423-0417 Screening compound: N~1~-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-N~1~-(2-methoxyphenyl)-1-adamantanecarboxamide
0423-0417 Screening compound: N~1~-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-N~1~-(2-methoxyphenyl)-1-adamantanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0423-0417
N~1~-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-N~1~-(2-methoxyphenyl)-1-adamantanecarboxamide

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

0423-0417

Molecular Formula

C33H34N2O4 (C33 H34 N2 O4)

Compound Name

N~1~-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-N~1~-(2-methoxyphenyl)-1-adamantanecarboxamide

IUPAC name

N-(3-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaen-3-yl}propyl)-N-(2-methoxyphenyl)adamantane-1-carboxamide

SMILES

COc(cccc1)c1N(CCCN(C(c1c2c3cccc2ccc1)=O)C3=O)C(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C33H34N2O4/c1-39-28-12-3-2-11-27(28)34(32(38)33-18-21-15-22(19-33)17-23(16-21)20-33)13-6-14-35-30(36)25-9-4-7-24-8-5-10-26(29(24)25)31(35)37/h2-5,7-12,21-23H,6,13-20H2,1H3

InChI Key

ABCQQUYELWLNHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01838230

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.680

Distribution Coefficient, logD

6.680

Water Solubility, LogSw

-6.52

Polar Surface Area

51.796

Acid Dissociation Constant (pKa)

24.62

Base Dissociation Constant (pKb)

0.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.40

References: we are preparing a list of scientific research reports with 0423-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0423-0417?
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What is the minimum amount of 0423-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0423-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0423-0417
  • 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 0423-0417 available by request