4-[2-(3,4-dimethoxyphenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 206925
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)c4c(c2cc3)CCC4)ccc1OC
• InChI: InChI=1S/C24H25NO5/c1-27-21-8-6-15(12-22(21)28-2)10-11-25-13-19-20(29-14-25)9-7-17-16-4-3-5-18(16)24(26)30-23(17)19/h6-9,12H,3-5,10-11,13-14H2,1-2H3
• InChIKey: RXHPPRQXSQQGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164262835
• PubChem CID: 1777589

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7182915
• LogD (pH = 7.4): 3.8767946
• Log P: 3.8792408
• Molar Refractivity: 113.1269 cm^3
• Polarizability: 43.882767 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds