3-[2-(3,4-dimethoxyphenyl)ethyl]-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 204590
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2COc3c(C2)cc2c(c3C)oc(=O)c3c2CCCC3)ccc1OC
• InChI: InChI=1S/C26H29NO5/c1-16-24-18(13-21-19-6-4-5-7-20(19)26(28)32-25(16)21)14-27(15-31-24)11-10-17-8-9-22(29-2)23(12-17)30-3/h8-9,12-13H,4-7,10-11,14-15H2,1-3H3
• InChIKey: RRBLHFWOMCUJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164260500
• PubChem CID: 1769115

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.600384
• LogD (pH = 7.4): 4.833283
• Log P: 4.8372307
• Molar Refractivity: 122.7691 cm^3
• Polarizability: 47.48873 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