1-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}propan-2-ol

• ChemBase ID: 185360
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC2)CC(O)C
• Canonical SMILES: CC(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)O
• InChI: InChI=1S/C18H24N2O/c1-12-6-7-16-15(10-12)14-4-3-5-17-18(14)20(16)9-8-19(17)11-13(2)21/h6-7,10,13,17,21H,3-5,8-9,11H2,1-2H3
• InChIKey: DEOZQAROUMJIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}propan-2-ol
• IUPAC Traditional name: 1-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}propan-2-ol

Database IDs

• PubChem SID: 164241270
• PubChem CID: 488173

CALCULATED PROPERTIES

• Acid pKa: 15.28635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.550685
• LogD (pH = 7.4): 3.01678
• Log P: 3.2142441
• Molar Refractivity: 86.4265 cm^3
• Polarizability: 34.44112 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds