Watanidipine (CHEM017848)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:41:27 UTC
Update Date2016-11-09 01:15:41 UTC
Accession NumberCHEM017848
Identification
Common NameWatanidipine
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4-(4-Benzhydryl-1-piperazinyl)phenyl)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyrdinedicarboxylate hydrochlorideMeSH
WatanidipineMeSH
3-(2-{4-[4-(diphenylmethyl)piperazin-1-yl]phenyl}ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acidGenerator
Chemical FormulaC41H42N4O6
Average Molecular Mass686.809 g/mol
Monoisotopic Mass686.310 g/mol
CAS Registry Number116308-55-5
IUPAC Name3-(2-{4-[4-(diphenylmethyl)piperazin-1-yl]phenyl}ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Traditional Name3-(2-{4-[4-(diphenylmethyl)piperazin-1-yl]phenyl}ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCC1=CC=C(C=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3
InChI KeyOTTHUQAYARCXLP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpiperazine
  • N-arylpiperazine
  • Dihydropyridinecarboxylic acid derivative
  • Nitrobenzene
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Dihydropyridine
  • Aralkylamine
  • N-alkylpiperazine
  • 1,4-diazinane
  • Dicarboxylic acid or derivatives
  • Hydropyridine
  • Piperazine
  • Vinylogous amide
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • C-nitro compound
  • Organic nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary aliphatic amine
  • Enamine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Secondary amine
  • Organic oxoazanium
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.00015 g/LALOGPS
logP6.78ALOGPS
logP7.29ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)19.47ChemAxon
pKa (Strongest Basic)7.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area116.93 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity200.91 m³·mol⁻¹ChemAxon
Polarizability75.68 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-1afb1e2aba5f9cce4239Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-1010009800-fd1dceee7d9a6b58bc97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udu-5039355200-939e0dd0f9396eba3c5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000009100-3f894356019bc2f5b08eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0001009100-f2ac192b2224a0697faaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-1079112300-3add62e2e541d5d0bd95Spectrum
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 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 ID122073
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available