D322-0076 Screening compound: 4-(3-nitrobenzoyl)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0076 Screening compound: 4-(3-nitrobenzoyl)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0076 Screening compound: 4-(3-nitrobenzoyl)-2-phenyl-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 D322-0076
4-(3-nitrobenzoyl)-2-phenyl-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

D322-0076

Molecular Formula

C27H29N5O3 (C27 H29 N5 O3)

Compound Name

4-(3-nitrobenzoyl)-2-phenyl-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)-2-phenyl-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexane]

SMILES

[O-][N+](c1cc(C(N2c3nc(-c4ccccc4)nn3C3(CCCCC3)[C@H]3[C@@H]2CCCC3)=O)ccc1)=O

InChI

InChI=1S/C27H29N5O3/c33-25(20-12-9-13-21(18-20)32(34)35)30-23-15-6-5-14-22(23)27(16-7-2-8-17-27)31-26(30)28-24(29-31)19-10-3-1-4-11-19/h1,3-4,9-13,18,22-23H,2,5-8,14-17H2/t22-,23-/m0/s1

InChI Key

VCDMWQQQOZHECJ-GOTSBHOMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.801

Distribution Coefficient, logD

5.801

Water Solubility, LogSw

-5.72

Polar Surface Area

70.997

Acid Dissociation Constant (pKa)

20.55

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.40

D322-0076 in Drug Discovery

Included in Screening Libraries

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D322-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0076?
Check Price and Availability of D322-0076, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D322-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0076
  • 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 D322-0076 available by request