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

• ChemBase ID: 204304
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C25H27NO5/c1-15-23-17(11-20-18-6-4-5-7-19(18)25(27)31-24(15)20)13-26(14-30-23)12-16-8-9-21(28-2)22(10-16)29-3/h8-11H,4-7,12-14H2,1-3H3
• InChIKey: WMCVOIXYIOPALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260214
• PubChem CID: 1768356

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5189695
• LogD (pH = 7.4): 4.548184
• Log P: 4.5485697
• Molar Refractivity: 118.0141 cm^3
• Polarizability: 45.72228 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds