ContaminantDB: Piperiacetildenafil

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:49:43 UTC

Update Date

2016-11-09 01:23:26 UTC

Accession Number

CHEM045933

Identification

Common Name

Piperiacetildenafil

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₃₁N₅O₃

Average Molecular Mass

437.544 g/mol

Monoisotopic Mass

437.243 g/mol

CAS Registry Number

147676-50-4

IUPAC Name

5-{2-ethoxy-5-[2-(piperidin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

Traditional Name

5-{2-ethoxy-5-[2-(piperidin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

SMILES

CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCCCC1

InChI Identifier

InChI=1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)

InChI Key

SOYQUYOYQKGWNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Pyrazolopyrimidine
Phenoxy compound
Aryl alkyl ketone
Phenol ether
Benzoyl
Alkyl aryl ether
Pyrimidone
Piperidine
Pyrimidine
Benzenoid
Monocyclic benzene moiety
Azole
Alpha-aminoketone
Pyrazole
Vinylogous amide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	3.61	ALOGPS
logP	2.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	6.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.85 m³·mol⁻¹	ChemAxon
Polarizability	48.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1001900000-e6220eaa8811e5c9da9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-8019800000-a97ad74805b6be001b78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9043000000-db14bf9b171e78f6c68a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001900000-a33a92b211f2b5173a6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0540-6114900000-92a943800d9fce6de7c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9028100000-d3c6a4d96d5aecb1b8b6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

21250722

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Piperiacetildenafil (CHEM045933)

Structure for CHEM045933: Piperiacetildenafil