15,16-dimethoxy-5-methyl-9-phenyl-1,8-diazatetracyclo[9.7.0.02,7.012,17]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

• ChemBase ID: 181463
• Molecular Formular: C25H22N2O3
• Molecular Mass: 398.45378
• Monoisotopic Mass: 398.16304257
• SMILES: N12C(=O)c3c(C1CC(=Nc1c2ccc(c1)C)c1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2CC(=Nc2c1ccc(c2)C)c1ccccc1
• InChI: InChI=1S/C25H22N2O3/c1-15-9-11-20-19(13-15)26-18(16-7-5-4-6-8-16)14-21-17-10-12-22(29-2)24(30-3)23(17)25(28)27(20)21/h4-13,21H,14H2,1-3H3
• InChIKey: KLIWTCNFNGLQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,16-dimethoxy-5-methyl-9-phenyl-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one
• IUPAC Traditional name: 15,16-dimethoxy-5-methyl-9-phenyl-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

Database IDs

• PubChem SID: 164237373
• PubChem CID: 3536990

CALCULATED PROPERTIES

• Acid pKa: 14.180793
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5960026
• LogD (pH = 7.4): 4.5960174
• Log P: 4.596018
• Molar Refractivity: 118.1885 cm^3
• Polarizability: 44.0918 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds