8003-0379 Screening compound: 6'-amino-2-oxo-2'-(propan-2-yl)-1,2,2',3',4',7'-hexahydro-1'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile

8003-0379 Screening compound: 6'-amino-2-oxo-2'-(propan-2-yl)-1,2,2',3',4',7'-hexahydro-1'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile
8003-0379 Screening compound: 6'-amino-2-oxo-2'-(propan-2-yl)-1,2,2',3',4',7'-hexahydro-1'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-0379
6'-amino-2-oxo-2'-(propan-2-yl)-1,2,2',3',4',7'-hexahydro-1'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile

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

8003-0379

Molecular Formula

C22H20N6O (C22 H20 N6 O)

Compound Name

6'-amino-2-oxo-2'-(propan-2-yl)-1,2,2',3',4',7'-hexahydro-1'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile

IUPAC name

6'-amino-2-oxo-2'-(propan-2-yl)-122'3'4'7'-hexahydro-1'H-spiro[indole-38'-isoquinoline]-5'7'7'-tricarbonitrile

SMILES

CC(C)N(CC1)CC(C(C2(C#N)C#N)(c(cccc3)c3N3)C3=O)=C1C(C#N)=C2N

InChI

InChI=1S/C22H20N6O/c1-13(2)28-8-7-14-15(9-23)19(26)21(11-24,12-25)22(17(14)10-28)16-5-3-4-6-18(16)27-20(22)29/h3-6,13H,7-8,10,26H2,1-2H3,(H,27,29)/t22-/m0/s1

InChI Key

TZTFBVFWQYGYQU-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD00742730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.084

Distribution Coefficient, logD

2.084

Water Solubility, LogSw

-3.08

Polar Surface Area

101.396

Acid Dissociation Constant (pKa)

11.52

Base Dissociation Constant (pKb)

2.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

8003-0379 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 8003-0379 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-0379?
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What is the minimum amount of 8003-0379 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-0379
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-0379
  • 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 8003-0379 available by request