3330-1101 Screening compound: 1-{4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoyl}-4-[(E)-3-phenyl-2-propenyl]hexahydropyrazin-4-ium

3330-1101 Screening compound: 1-{4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoyl}-4-[(E)-3-phenyl-2-propenyl]hexahydropyrazin-4-ium
3330-1101 Screening compound: 1-{4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoyl}-4-[(E)-3-phenyl-2-propenyl]hexahydropyrazin-4-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-1101
1-{4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoyl}-4-[(E)-3-phenyl-2-propenyl]hexahydropyrazin-4-ium

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

3330-1101

Molecular Formula

C29H30N3O3 (C29 H30 N3 O3)

Compound Name

1-{4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoyl}-4-[(E)-3-phenyl-2-propenyl]hexahydropyrazin-4-ium

IUPAC name

4-(4-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl}butanoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-ium

SMILES

O=C(CCCN(C(c1c2c3cccc2ccc1)=O)C3=O)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI

InChI=1S/C29H29N3O3/c33-26(31-20-18-30(19-21-31)16-6-10-22-8-2-1-3-9-22)15-7-17-32-28(34)24-13-4-11-23-12-5-14-25(27(23)24)29(32)35/h1-6,8-14H,7,15-21H2/p+1

InChI Key

ZSOLHRIKOMGLNF-UHFFFAOYSA-O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

Cl-

Molecular Weight

468.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.609

Distribution Coefficient, logD

3.609

Water Solubility, LogSw

-4.03

Polar Surface Area

48.743

Acid Dissociation Constant (pKa)

24.45

Base Dissociation Constant (pKb)

-2.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

3330-1101 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 3330-1101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-1101?
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What is the minimum amount of 3330-1101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-1101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-1101
  • 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 3330-1101 available by request