13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one

• ChemBase ID: 305975
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c1(c(c2c3c(c1OC)c(=O)[nH]c3cc1c2cccc1)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)c2c3c1c1ccccc1cc3[nH]c2=O
• InChI: InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)
• InChIKey: GYYIMUXZCUHECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
• IUPAC Traditional name: 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
• Synonyms: Piperolactam C

Database IDs

• CAS Number: 116064-76-7

CALCULATED PROPERTIES

• Acid pKa: 10.725329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.597822
• LogD (pH = 7.4): 2.5976295
• Log P: 2.5978246
• Molar Refractivity: 87.8235 cm^3
• Polarizability: 35.202965 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder