6512-4078 Screening compound: 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-8-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile

6512-4078 Screening compound: 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-8-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
6512-4078 Screening compound: 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-8-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 6512-4078
2-(4-ethylphenyl)-3-imino-6,6-dimethyl-8-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile

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

6512-4078

Molecular Formula

C20H21N3O (C20 H21 N3 O)

Compound Name

2-(4-ethylphenyl)-3-imino-6,6-dimethyl-8-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile

IUPAC name

2-(4-ethylphenyl)-3-imino-66-dimethyl-8-oxo-235678-hexahydroisoquinoline-4-carbonitrile

SMILES

CCc(cc1)ccc1N(C=C(C(CC(C)(C)C1)=C2C#N)C1=O)C2=N

InChI

InChI=1S/C20H21N3O/c1-4-13-5-7-14(8-6-13)23-12-17-15(16(11-21)19(23)22)9-20(2,3)10-18(17)24/h5-8,12,22H,4,9-10H2,1-3H3

InChI Key

VDFHETNWWCUAMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711717

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.956

Distribution Coefficient, logD

2.386

Water Solubility, LogSw

-3.25

Polar Surface Area

49.946

Acid Dissociation Constant (pKa)

24.31

Base Dissociation Constant (pKb)

7.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

6512-4078 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 6512-4078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6512-4078?
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What is the minimum amount of 6512-4078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6512-4078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6512-4078
  • 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 6512-4078 available by request