K621-0058 Screening compound: 11-(4-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-nitrophenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

K621-0058 Screening compound: 11-(4-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-nitrophenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
K621-0058 Screening compound: 11-(4-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-nitrophenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K621-0058
11-(4-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-nitrophenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

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

K621-0058

Molecular Formula

C29H31N5O5 (C29 H31 N5 O5)

Compound Name

11-(4-{[4-(2-methoxyphenyl)piperazino]carbonyl}-2-nitrophenyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

IUPAC name

11-{4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-nitrophenyl}-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-6-one

SMILES

COc(cccc1)c1N(CC1)CCN1C(c(cc1)cc([N+]([O-])=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C29H31N5O5/c1-39-27-7-3-2-5-25(27)30-11-13-31(14-12-30)29(36)21-9-10-24(26(16-21)34(37)38)32-17-20-15-22(19-32)23-6-4-8-28(35)33(23)18-20/h2-10,16,20,22H,11-15,17-19H2,1H3

InChI Key

AHROVVGPVSTZFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656848

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.450

Distribution Coefficient, logD

3.450

Water Solubility, LogSw

-3.85

Polar Surface Area

79.408

Acid Dissociation Constant (pKa)

24.80

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.90

References: we are preparing a list of scientific research reports with K621-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of K621-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K621-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K621-0058
  • 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 K621-0058 available by request