12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-10,12,14-triene

• ChemBase ID: 59293
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: c1(ccc2c(c1)C1C3N2CCNC3CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)C1CCCC3C1N2CCN3
• InChI: InChI=1S/C15H20N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,11,13,15-16H,2-4,7-8H2,1H3
• InChIKey: GMKHTMHRPNKUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-10,12,14-triene
• IUPAC Traditional name: 12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-10,12,14-triene
• Synonyms: 8-Methyl-2,3,3a,4,5,6,6a,11a-octahydro-1H-pyrazino[3,2,1-jk]carbazole

Database IDs

• MDL Number: MFCD00297855
• PubChem SID: 162064056
• PubChem CID: 51342206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1274718
• LogD (pH = 7.4): 1.1535835
• Log P: 2.9987826
• Molar Refractivity: 70.8752 cm^3
• Polarizability: 27.247221 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false