8017-5481 Screening compound: 3-benzoyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

8017-5481 Screening compound: 3-benzoyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
8017-5481 Screening compound: 3-benzoyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5481
3-benzoyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

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

8017-5481

Molecular Formula

C22H19N5O6 (C22 H19 N5 O6)

Compound Name

3-benzoyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

IUPAC name

3'-benzoyl-8'-nitro-1'2'3'4'4'a6'-hexahydrospiro[15-diazinane-35'-pyrazino[12-a]quinoline]-246-trione

SMILES

[O-][N+](c(cc1)cc(C2)c1N(CCN(C1)C(c3ccccc3)=O)C1C2(C(NC(N1)=O)=O)C1=O)=O

InChI

InChI=1S/C22H19N5O6/c28-18(13-4-2-1-3-5-13)25-8-9-26-16-7-6-15(27(32)33)10-14(16)11-22(17(26)12-25)19(29)23-21(31)24-20(22)30/h1-7,10,17H,8-9,11-12H2,(H2,23,24,29,30,31)/t17-/m1/s1

InChI Key

CFZUBUQZSDXGJP-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD06017818

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.42

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.383

Distribution Coefficient, logD

1.184

Water Solubility, LogSw

-2.40

Polar Surface Area

114.785

Acid Dissociation Constant (pKa)

7.64

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.27

8017-5481 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 8017-5481 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5481?
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What is the minimum amount of 8017-5481 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5481
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5481
  • 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 8017-5481 available by request