6-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

• ChemBase ID: 191552
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: c12n3cc(c2CCCCn1c(c3)c1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1cn2c3n1CCCCc3c(c2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H26N2O3/c1-28-19-10-7-17(8-11-19)22-16-26-15-21(20-6-4-5-13-27(22)25(20)26)18-9-12-23(29-2)24(14-18)30-3/h7-12,14-16H,4-6,13H2,1-3H3
• InChIKey: BMGUQXNMYRHJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.0^4,^1^2]dodeca-2,5,7(12)-triene
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.0^4,^1^2]dodeca-2,5,7(12)-triene

Database IDs

• PubChem SID: 164247462
• PubChem CID: 1427308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8623824
• LogD (pH = 7.4): 4.8623824
• Log P: 4.8623824
• Molar Refractivity: 118.8652 cm^3
• Polarizability: 47.852882 Å^3
• Polar Surface Area: 37.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds