7682-0068 Screening compound: 2-[4-(diphenylmethyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile

7682-0068 Screening compound: 2-[4-(diphenylmethyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile
7682-0068 Screening compound: 2-[4-(diphenylmethyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 7682-0068
2-[4-(diphenylmethyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile

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

7682-0068

Molecular Formula

C27H31N5O (C27 H31 N5 O)

Compound Name

2-[4-(diphenylmethyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile

IUPAC name

2-[4-(diphenylmethyl)piperazin-1-yl]-4-oxo-13-diazaspiro[5.5]undec-2-ene-5-carbonitrile

SMILES

N#CC(C1(CCCCC1)NC(N(CC1)CCN1C(c1ccccc1)c1ccccc1)=N1)C1=O

InChI

InChI=1S/C27H31N5O/c28-20-23-25(33)29-26(30-27(23)14-8-3-9-15-27)32-18-16-31(17-19-32)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,23-24H,3,8-9,14-19H2,(H,29,30,33)/t23-/m1/s1

InChI Key

FGWABJMKANXOCG-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD06192139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.058

Distribution Coefficient, logD

-0.630

Water Solubility, LogSw

-4.08

Polar Surface Area

58.565

Acid Dissociation Constant (pKa)

4.88

Base Dissociation Constant (pKb)

7.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

7682-0068 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 7682-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7682-0068?
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What is the minimum amount of 7682-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7682-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7682-0068
  • 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 7682-0068 available by request