16-[(4-methoxyphenyl)methyl]-12-methyl-10,14-dioxa-16-azatetracyclo[9.8.0.02,8.013,18]nonadeca-1(19),2(8),11,13(18)-tetraen-9-one

• ChemBase ID: 199391
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)OCN(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C25H27NO4/c1-16-23-18(14-26(15-29-23)13-17-8-10-19(28-2)11-9-17)12-22-20-6-4-3-5-7-21(20)25(27)30-24(16)22/h8-12H,3-7,13-15H2,1-2H3
• InChIKey: WYUDEDNDMYSITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[(4-methoxyphenyl)methyl]-12-methyl-10,14-dioxa-16-azatetracyclo[9.8.0.0^2,^8.0^1^3,^1^8]nonadeca-1(19),2(8),11,13(18)-tetraen-9-one
• IUPAC Traditional name: 16-[(4-methoxyphenyl)methyl]-12-methyl-10,14-dioxa-16-azatetracyclo[9.8.0.0^2,^8.0^1^3,^1^8]nonadeca-1(19),2(8),11,13(18)-tetraen-9-one

Database IDs

• PubChem SID: 164255301
• PubChem CID: 1755257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0989623
• LogD (pH = 7.4): 5.150117
• Log P: 5.15081
• Molar Refractivity: 116.1519 cm^3
• Polarizability: 45.044044 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds