2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

• ChemBase ID: 209554
• Molecular Formular: C22H17N3O5
• Molecular Mass: 403.38748
• Monoisotopic Mass: 403.11682066
• SMILES: C12=C(Nc3c(c(=O)[nH]c(=O)[nH]3)C1c1cc(c(cc1)OC)OC)c1c(C2=O)cccc1
• Canonical SMILES: COc1ccc(cc1OC)C1C2=C(Nc3c1c(=O)[nH]c(=O)[nH]3)c1c(C2=O)cccc1
• InChI: InChI=1S/C22H17N3O5/c1-29-13-8-7-10(9-14(13)30-2)15-16-18(11-5-3-4-6-12(11)19(16)26)23-20-17(15)21(27)25-22(28)24-20/h3-9,15H,1-2H3,(H3,23,24,25,27,28)
• InChIKey: IRJNFFXALBFQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

Database IDs

• PubChem SID: 164265464
• PubChem CID: 2857530

CALCULATED PROPERTIES

• Acid pKa: 9.380541
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2160794
• LogD (pH = 7.4): 1.2117071
• Log P: 1.2161876
• Molar Refractivity: 118.0109 cm^3
• Polarizability: 40.734234 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds