Pipercyclobutanamide B (CHEM030096)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:39:06 UTC
Update Date2016-11-09 01:19:00 UTC
Accession NumberCHEM030096
Identification
Common NamePipercyclobutanamide B
ClassSmall Molecule
DescriptionPipercyclobutanamide B is found in herbs and spices. Pipercyclobutanamide B is an alkaloid from the fruit of Piper nigrum (pepper
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2Z)-3-(2-(1,3-Benzodioxol-5-yl)-4-((1E,3E)-4-(1,3-benzodioxol-5-yl)-1,3-butadien-1-yl)-3-(1-piperidinylcarbonyl)cyclobutyl)-1-(1-piperidinyl)-2-propen-1-oneMeSH
Chemical FormulaC36H40N2O6
Average Molecular Mass596.713 g/mol
Monoisotopic Mass596.289 g/mol
CAS Registry NumberNot Available
IUPAC Name(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one
Traditional Name(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one
SMILESO=C(\C=C/C1C(\C=C\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1
InChI IdentifierInChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-
InChI KeyQFSZYBIYCZLMMS-XTZMCFBISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • N-acyl-piperidine
  • Styrene
  • Piperidine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP5.49ALOGPS
logP5.06ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)2.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.54 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity170.13 m³·mol⁻¹ChemAxon
Polarizability67.56 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ff9-0260920000-da1bc4ab280baea6253aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2100390000-baa133bfd37f15898f55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-5203960000-4bd2f8b985a42a8ec9e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9108220000-6e570f65d2ec1ae46248Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-0dc3bbdaf4f1553d3297Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-4100290000-b0b38e430d229697677aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100040000-bf08419224608862c67fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-a54e49fc78b60ad0f0b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000690000-53ca7ecc4d99f058616fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-1506940000-fb92ab2999554461fedfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-05d22c5653465718e43eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0000590000-bd91bebe96ea6714c940Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-0103930000-7af7caf88e2fd8522a4bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036361
FooDB IDFDB015236
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014124
ChEBI IDNot Available
PubChem Compound ID131751972
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.