12-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 201781
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2COc3c(C2)cc2c(c3C)oc(=O)c3c2CCCC3)cc(c1OC)OC
• InChI: InChI=1S/C26H29NO6/c1-15-23-17(11-20-18-7-5-6-8-19(18)26(28)33-24(15)20)13-27(14-32-23)12-16-9-21(29-2)25(31-4)22(10-16)30-3/h9-11H,5-8,12-14H2,1-4H3
• InChIKey: BHBPJEABNSWTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 12-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164257691
• PubChem CID: 1762163

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3722954
• LogD (pH = 7.4): 4.3906593
• Log P: 4.390898
• Molar Refractivity: 124.4773 cm^3
• Polarizability: 48.24928 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