6-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 204536
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2COc3c(C2)cc2c(c3C)oc(=O)c3c2CCC3)ccc1OC
• InChI: InChI=1S/C25H27NO5/c1-15-23-17(12-20-18-5-4-6-19(18)25(27)31-24(15)20)13-26(14-30-23)10-9-16-7-8-21(28-2)22(11-16)29-3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
• InChIKey: RGGIVEJUMSKKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 6-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164260446
• PubChem CID: 1768996

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.155819
• LogD (pH = 7.4): 4.3887143
• Log P: 4.392662
• Molar Refractivity: 118.1681 cm^3
• Polarizability: 45.648216 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