D322-0030 Screening compound: 4-(3-nitrobenzoyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0030 Screening compound: 4-(3-nitrobenzoyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0030 Screening compound: 4-(3-nitrobenzoyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane] alternative view

Chemical Structure Depiction of ChemDiv screening compound D322-0030
4-(3-nitrobenzoyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

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

D322-0030

Molecular Formula

C21H25N5O3 (C21 H25 N5 O3)

Compound Name

4-(3-nitrobenzoyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

IUPAC name

(4aS8aR)-4-(3-nitrobenzoyl)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexane]

SMILES

[O-][N+](c1cc(C(N2c3ncnn3C3(CCCCC3)[C@H]3[C@@H]2CCCC3)=O)ccc1)=O

InChI

InChI=1S/C21H25N5O3/c27-19(15-7-6-8-16(13-15)26(28)29)24-18-10-3-2-9-17(18)21(11-4-1-5-12-21)25-20(24)22-14-23-25/h6-8,13-14,17-18H,1-5,9-12H2/t17-,18-/m0/s1

InChI Key

VQUIRZFCAYZIKT-ROUUACIJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.750

Distribution Coefficient, logD

3.750

Water Solubility, LogSw

-4.00

Polar Surface Area

72.210

Acid Dissociation Constant (pKa)

20.55

Base Dissociation Constant (pKb)

0.09

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.10

D322-0030 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 D322-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0030?
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What is the minimum amount of D322-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0030
  • 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 D322-0030 available by request