PharmaGSID_48509 (CHEM019805)

Record Information
Version1.0
Creation Date2016-05-22 06:31:14 UTC
Update Date2026-04-03 01:25:14 UTC
Accession NumberCHEM019805
Identification
Common NamePharmaGSID_48509
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC25H39N3O2
Average Molecular Mass413.606 g/mol
Monoisotopic Mass413.304 g/mol
CAS Registry NumberNOCAS_48509
IUPAC NameN-[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(piperidine-4-carbonyl)-N-propylpiperidin-4-amine
Traditional NameN-[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(piperidine-4-carbonyl)-N-propylpiperidin-4-amine
SMILES[H][C@]1(CCC2=CC=C(OC)C=C2C1)N(CCC)C1CCN(CC1)C(=O)C1CCNCC1
InChI IdentifierInChI=1S/C25H39N3O2/c1-3-14-28(23-6-4-19-5-7-24(30-2)18-21(19)17-23)22-10-15-27(16-11-22)25(29)20-8-12-26-13-9-20/h5,7,18,20,22-23,26H,3-4,6,8-17H2,1-2H3/t23-/m1/s1
InChI KeyKTAULCNFQYFKTN-HSZRJFAPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • N-acyl-piperidine
  • Piperidinecarboxamide
  • Anisole
  • Alkyl aryl ether
  • 4-aminopiperidine
  • Aralkylamine
  • Piperidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Ether
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Secondary amine
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • 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 Solubility0.036 g/LALOGPS
logP3.71ALOGPS
logP2.83ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)10.79ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.81 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.83 m³·mol⁻¹ChemAxon
Polarizability48.84 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID10287749
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References