4-[(3,4,5-trimethoxyphenyl)methyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 200838
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c4c(c2cc3)CCC4)cc(c1OC)OC
• InChI: InChI=1S/C24H25NO6/c1-27-20-9-14(10-21(28-2)23(20)29-3)11-25-12-18-19(30-13-25)8-7-16-15-5-4-6-17(15)24(26)31-22(16)18/h7-10H,4-6,11-13H2,1-3H3
• InChIKey: GMBIZUGHODMMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4,5-trimethoxyphenyl)methyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-[(3,4,5-trimethoxyphenyl)methyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164256748
• PubChem CID: 1805726

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.420723
• LogD (pH = 7.4): 3.4327528
• Log P: 3.4329083
• Molar Refractivity: 114.8351 cm^3
• Polarizability: 44.646763 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