1-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}-3-(4-methylphenoxy)propan-2-ol

• ChemBase ID: 186769
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC2)CC(COc1ccc(cc1)C)O
• Canonical SMILES: OC(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)COc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O2/c1-17-6-9-20(10-7-17)29-16-19(28)15-26-12-13-27-23-11-8-18(2)14-22(23)21-4-3-5-24(26)25(21)27/h6-11,14,19,24,28H,3-5,12-13,15-16H2,1-2H3
• InChIKey: PGOYSHFRKXUBBQ-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}-3-(4-methylphenoxy)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}-3-(4-methylphenoxy)propan-2-ol

Database IDs

• PubChem SID: 164242679
• PubChem CID: 2844024

CALCULATED PROPERTIES

• Acid pKa: 14.077765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8238242
• LogD (pH = 7.4): 4.9416604
• Log P: 5.0149074
• Molar Refractivity: 117.2713 cm^3
• Polarizability: 46.478725 Å^3
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Diastereomers (~2:1)
• Classification: Derivatives & analogs of Natural Compounds