8016-0671 Screening compound: 1'-(4-methoxyphenyl)-9-morpholin-4-yl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

8016-0671 Screening compound: 1'-(4-methoxyphenyl)-9-morpholin-4-yl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
8016-0671 Screening compound: 1'-(4-methoxyphenyl)-9-morpholin-4-yl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0671
1'-(4-methoxyphenyl)-9-morpholin-4-yl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-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

8016-0671

Molecular Formula

C26H27N5O8 (C26 H27 N5 O8)

Compound Name

1'-(4-methoxyphenyl)-9-morpholin-4-yl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

IUPAC name

5'-(4-methoxyphenyl)-9-(morpholin-4-yl)-8-nitro-244a6-tetrahydro-1H-spiro[[14]oxazino[43-a]quinoline-53'-[15]diazinane]-2'4'6'-trione

SMILES

COc(cc1)ccc1N(C(C(Cc1c2)(C(COCC3)N3c1cc(N1CCOCC1)c2[N+]([O-])=O)C(N1)=O)=O)C1=O

InChI

InChI=1S/C26H27N5O8/c1-37-18-4-2-17(3-5-18)30-24(33)26(23(32)27-25(30)34)14-16-12-21(31(35)36)20(28-6-9-38-10-7-28)13-19(16)29-8-11-39-15-22(26)29/h2-5,12-13,22H,6-11,14-15H2,1H3,(H,27,32,34)

InChI Key

ZJSWTKQQOXBXFG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05260036

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.53

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

1.854

Distribution Coefficient, logD

1.709

Water Solubility, LogSw

-2.60

Polar Surface Area

115.853

Acid Dissociation Constant (pKa)

7.80

Base Dissociation Constant (pKb)

0.45

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.31

8016-0671 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 8016-0671 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0671?
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What is the minimum amount of 8016-0671 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0671
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0671
  • 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 8016-0671 available by request