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

• ChemBase ID: 206442
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C24H25NO5/c1-14-22-15(10-19-17-6-4-5-7-18(17)24(26)30-23(14)19)12-25(13-29-22)16-8-9-20(27-2)21(11-16)28-3/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: KJQJOYOAWANCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262352
• PubChem CID: 1775578

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7152166
• LogD (pH = 7.4): 4.7152166
• Log P: 4.7152166
• Molar Refractivity: 113.9 cm^3
• Polarizability: 43.500725 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds