10,10,12-trimethyl-3-(propan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene

• ChemBase ID: 120202
• Molecular Formular: C17H22N2
• Molecular Mass: 254.36998
• Monoisotopic Mass: 254.17829871
• SMILES: c12c3c(n(c1)C(C)C)cccc3NC(C=C2C)(C)C
• Canonical SMILES: CC1=CC(C)(C)Nc2c3c1cn(c3ccc2)C(C)C
• InChI: InChI=1S/C17H22N2/c1-11(2)19-10-13-12(3)9-17(4,5)18-14-7-6-8-15(19)16(13)14/h6-11,18H,1-5H3
• InChIKey: WPVNOZYIBFYENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10,12-trimethyl-3-(propan-2-yl)-3,9-diazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaene
• IUPAC Traditional name: 3-isopropyl-10,10,12-trimethyl-3,9-diazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaene
• Synonyms: 1-isopropyl-3,5,5-trimethyl-5,6-dihydro-1H-azepino[4,3,2-cd]indole

Database IDs

• PubChem SID: 162214555
• PubChem CID: 56763468

CALCULATED PROPERTIES

• Acid pKa: 17.664757
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8972552
• LogD (pH = 7.4): 3.8995054
• Log P: 3.8995342
• Molar Refractivity: 83.6146 cm^3
• Polarizability: 32.381836 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds