1-(dimethylamino)-3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propan-2-one

• ChemBase ID: 126718
• Molecular Formular: C20H21NO
• Molecular Mass: 291.38684
• Monoisotopic Mass: 291.1623143
• SMILES: O=C(/C=C\1/c2c(cccc2)CCc2c1cccc2)CN(C)C
• Canonical SMILES: CN(CC(=O)/C=C/1\c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: DRNINDKQWDOFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propan-2-one
• IUPAC Traditional name: cotriptyline
• Synonyms: Cotriptyline

Database IDs

• CAS Number: 34662-67-4
• PubChem SID: 162221046
• PubChem CID: 71935
• Chemspider ID: 64945
• Unique Ingredient Identifier: KQJ4QI511C
• Wikipedia Title: Cotriptyline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4865086
• LogD (pH = 7.4): 4.0667486
• Log P: 4.3535256
• Molar Refractivity: 101.8729 cm^3
• Polarizability: 35.256138 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled