4404-0355 Screening compound: 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

4404-0355 Screening compound: 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4404-0355 Screening compound: 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0355
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-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

4404-0355

Molecular Formula

C20H19N7O3 (C20 H19 N7 O3)

Compound Name

2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-amino-77-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(1H-124-triazol-3-yl)-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c2n[nH]cn2)C(N)=C(C2c3cccc([N+]([O-])=O)c3)C#N)=C2C1=O

InChI

InChI=1S/C20H19N7O3/c1-20(2)7-14-17(15(28)8-20)16(11-4-3-5-12(6-11)27(29)30)13(9-21)18(22)26(14)19-23-10-24-25-19/h3-6,10,16H,7-8,22H2,1-2H3,(H,23,24,25)/t16-/m1/s1

InChI Key

BJILCWSSIVXDKB-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD05030982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.504

Distribution Coefficient, logD

1.504

Water Solubility, LogSw

-2.29

Polar Surface Area

120.389

Acid Dissociation Constant (pKa)

11.52

Base Dissociation Constant (pKb)

-0.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

4404-0355 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 4404-0355 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0355?
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What is the minimum amount of 4404-0355 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0355
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0355
  • 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 4404-0355 available by request