1901-0012 Screening compound: 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

1901-0012 Screening compound: 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
1901-0012 Screening compound: 4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1901-0012
4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

1901-0012

Molecular Formula

C21H24N2O3 (C21 H24 N2 O3)

Compound Name

4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

4-(25-dimethoxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc(cc3)OC)c3OC)C#N)=C2C1=O

InChI

InChI=1S/C21H24N2O3/c1-12-15(11-22)19(14-8-13(25-4)6-7-18(14)26-5)20-16(23-12)9-21(2,3)10-17(20)24/h6-8,19,23H,9-10H2,1-5H3/t19-/m1/s1

InChI Key

HSIHXNPSRUGFDS-LJQANCHMSA-N

MDL Number (MFCD)

MFCD00785472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.588

Distribution Coefficient, logD

0.687

Water Solubility, LogSw

-3.80

Polar Surface Area

56.152

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-3.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

1901-0012 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

C-Met Library (15277 compounds)

Frequent Hitters Library (7624 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 1901-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1901-0012?
Check Price and Availability of 1901-0012, 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 1901-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1901-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1901-0012
  • 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 1901-0012 available by request