8017-0340 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

8017-0340 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
8017-0340 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0340
4-(2H-1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-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

8017-0340

Molecular Formula

C27H20N4O5 (C27 H20 N4 O5)

Compound Name

4-(2H-1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

4-(2H-13-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-145678-hexahydroquinoline-3-carbonitrile

SMILES

N#CC(C(c(cc1)cc2c1OCO2)C1=C2CCCC1=O)=C(n1cccc1)N2c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C27H20N4O5/c28-15-20-25(17-6-11-23-24(14-17)36-16-35-23)26-21(4-3-5-22(26)32)30(27(20)29-12-1-2-13-29)18-7-9-19(10-8-18)31(33)34/h1-2,6-14,25H,3-5,16H2/t25-/m0/s1

InChI Key

XICMSKDDRKBPES-VWLOTQADSA-N

MDL Number (MFCD)

MFCD06013567

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.551

Distribution Coefficient, logD

4.551

Water Solubility, LogSw

-4.57

Polar Surface Area

87.051

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-8.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

8017-0340 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 8017-0340 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0340?
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What is the minimum amount of 8017-0340 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0340
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0340
  • 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 8017-0340 available by request