8016-6622 Screening compound: 5-(4-methoxyphenyl)-1'-methyl-6'-nitro-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

8016-6622 Screening compound: 5-(4-methoxyphenyl)-1'-methyl-6'-nitro-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione
8016-6622 Screening compound: 5-(4-methoxyphenyl)-1'-methyl-6'-nitro-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6622
5-(4-methoxyphenyl)-1'-methyl-6'-nitro-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-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

8016-6622

Molecular Formula

C20H18N4O6 (C20 H18 N4 O6)

Compound Name

5-(4-methoxyphenyl)-1'-methyl-6'-nitro-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

IUPAC name

5-(4-methoxyphenyl)-1'-methyl-6'-nitro-2'4'-dihydro-1'H-spiro[15-diazinane-33'-quinoline]-246-trione

SMILES

CN(CC(C1)(C(NC(N2c(cc3)ccc3OC)=O)=O)C2=O)c(cc2)c1cc2[N+]([O-])=O

InChI

InChI=1S/C20H18N4O6/c1-22-11-20(10-12-9-14(24(28)29)5-8-16(12)22)17(25)21-19(27)23(18(20)26)13-3-6-15(30-2)7-4-13/h3-9H,10-11H2,1-2H3,(H,21,25,27)/t20-/m0/s1

InChI Key

KQYTXCUHZCDCLQ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD05858149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.39

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.947

Distribution Coefficient, logD

1.850

Water Solubility, LogSw

-2.85

Polar Surface Area

96.799

Acid Dissociation Constant (pKa)

8.00

Base Dissociation Constant (pKb)

0.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8016-6622 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 8016-6622 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6622?
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What is the minimum amount of 8016-6622 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6622
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6622
  • 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 8016-6622 available by request