14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-12-ol

• ChemBase ID: 194630
• Molecular Formular: C30H32N2O6
• Molecular Mass: 516.58488
• Monoisotopic Mass: 516.22603675
• SMILES: C12=C(CC(CC2=Nc2c(NC1c1cc(c(c(c1)OC)OC)OC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=C2C(=Nc3ccccc3NC2c2cc(OC)c(c(c2)OC)OC)C1)O
• InChI: InChI=1S/C30H32N2O6/c1-34-24-11-10-17(14-25(24)35-2)18-12-22-28(23(33)13-18)29(32-21-9-7-6-8-20(21)31-22)19-15-26(36-3)30(38-5)27(16-19)37-4/h6-11,14-16,18,29,32-33H,12-13H2,1-5H3
• InChIKey: XPQOJVQOXDZOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-12-ol
• IUPAC Traditional name: 14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-12-ol

Database IDs

• PubChem SID: 164250540
• PubChem CID: 3138807

CALCULATED PROPERTIES

• Acid pKa: 8.1568165
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.342231
• LogD (pH = 7.4): 4.2738013
• Log P: 4.3438635
• Molar Refractivity: 149.4393 cm^3
• Polarizability: 55.68871 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds