4-(2H3)methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),8(13),9,11,16,18-heptaene

• ChemBase ID: 177758
• Molecular Formular: C19H19N
• Molecular Mass: 261.36086
• Monoisotopic Mass: 261.15174961
• SMILES: C12=C(c3c(Cc4c1cccc4)cccc3)CN(CC2)C
• Canonical SMILES: CN1CCC2=C(C1)c1ccccc1Cc1c2cccc1
• InChI: InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
• InChIKey: GVPIXRLYKVFFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl-4-azatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),2(7),8(13),9,11,16,18-heptaene
• IUPAC Traditional name: 4-(^2H₃)methyl-4-azatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),2(7),8(13),9,11,16,18-heptaene
• Synonyms: 2,3,4,9-Tetrahydro-2-(methyl-d3)-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine; Org 8282-d3; MO-8282-d3; Teciptilline-d3; Setiptiline-d3

Database IDs

• PubChem SID: 164233668
• PubChem CID: 71752194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0490625
• LogD (pH = 7.4): 3.662107
• Log P: 3.9848669
• Molar Refractivity: 85.5259 cm^3
• Polarizability: 32.823288 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S280802

Labelled Setiptiline, a tetracyclic antidepressant. Setiptiline acts as a noradrenergic and specific serotonergic antidepressant (NaSSA).

REFERENCES

• Niho, T. et al.: Yak. Chir., 14, 4625 (1986)
• Tohda, M. et al.: Eur. J. Pharmacol., 166, 57 (1986)
• Przegalinski, E. et al.: Pol. J. Pharmacol. Pharm., 38, 377 (1986)