2-(2,3-dimethoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11(16),12,14-pentaene-4,6,17-trione

• ChemBase ID: 189135
• Molecular Formular: C23H19N3O5
• Molecular Mass: 417.41406
• Monoisotopic Mass: 417.13247072
• SMILES: c12c(c(=O)[nH]c(=O)n1C)C(C1=C(N2)c2c(C1=O)cccc2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1c(C2=O)cccc1
• InChI: InChI=1S/C23H19N3O5/c1-26-21-17(22(28)25-23(26)29)15(13-9-6-10-14(30-2)20(13)31-3)16-18(24-21)11-7-4-5-8-12(11)19(16)27/h4-10,15,24H,1-3H3,(H,25,28,29)
• InChIKey: SJSWBQNUJXBNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11(16),12,14-pentaene-4,6,17-trione
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11(16),12,14-pentaene-4,6,17-trione

Database IDs

• PubChem SID: 164245045
• PubChem CID: 2905786

CALCULATED PROPERTIES

• Acid pKa: 9.469536
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4397657
• LogD (pH = 7.4): 1.43621
• Log P: 1.4398636
• Molar Refractivity: 122.9076 cm^3
• Polarizability: 42.56911 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds