6,7-dimethoxy-12-phenyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 211252
• Molecular Formular: C26H22N2O3
• Molecular Mass: 410.46448
• Monoisotopic Mass: 410.16304257
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2ccccc2)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C(C1)c1ccccc1)cccc3
• InChI: InChI=1S/C26H22N2O3/c1-30-20-13-12-17-22(25(20)31-2)26(29)28-14-18(15-8-4-3-5-9-15)21-16-10-6-7-11-19(16)27-23(21)24(17)28/h3-13,18,24,27H,14H2,1-2H3
• InChIKey: QJGVFTGFUHOFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-12-phenyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 6,7-dimethoxy-12-phenyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164267162
• PubChem CID: 4837937

CALCULATED PROPERTIES

• Acid pKa: 14.026129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0487914
• LogD (pH = 7.4): 4.0487914
• Log P: 4.0487914
• Molar Refractivity: 119.5338 cm^3
• Polarizability: 46.662075 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds