4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 199630
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c4c(c2cc3)CCCC4)cc(c1OC)OC
• InChI: InChI=1S/C25H27NO6/c1-28-21-10-15(11-22(29-2)24(21)30-3)12-26-13-19-20(31-14-26)9-8-17-16-6-4-5-7-18(16)25(27)32-23(17)19/h8-11H,4-7,12-14H2,1-3H3
• InChIKey: IWNCZUJXGTWBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164255540
• PubChem CID: 1804157

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8652914
• LogD (pH = 7.4): 3.8773215
• Log P: 3.877477
• Molar Refractivity: 119.4361 cm^3
• Polarizability: 46.484848 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds