Metabolite 8-OH-clomipramine

Name
8-OH-clomipramine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 330.86
Monoisotopic: 330.1498911
Chemical Formula
C19H23ClN2O
InChI Key
INPXEQNHQVLPFN-UHFFFAOYSA-N
InChI
InChI=1S/C19H23ClN2O/c1-21(2)11-4-12-22-17-5-3-6-19(23)16(17)10-8-14-7-9-15(20)13-18(14)22/h3,5-7,9,13,23H,4,8,10-12H2,1-2H3
IUPAC Name
14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-7-ol
SMILES
[H]C1=C([H])C(O)=C2C(=C1[H])N(C1=C(C([H])=C([H])C(Cl)=C1[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0059000000-4aeee3b16cfa558b3806
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-92fb240cc3aa8d3dc67e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3029000000-04dc1806587fd6b446bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-5095000000-90b226e791c7b499f426
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010000000-16c190cd8d208ae59bcb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-5190000000-a5784b3a913108f060c0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.26892
predicted
DeepCCS 1.0 (2019)
[M+H]+178.97815
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.07896
predicted
DeepCCS 1.0 (2019)
ChemSpider
118331
Predicted Properties
PropertyValueSource
Water Solubility0.104 mg/mLALOGPS
logP4.44ALOGPS
logP4.19Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)10.01Chemaxon
pKa (Strongest Basic)9.13Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.71 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity97.39 m3·mol-1Chemaxon
Polarizability36.45 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon