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

• ChemBase ID: 181862
• Molecular Formular: C24H21N3O5
• Molecular Mass: 431.44064
• Monoisotopic Mass: 431.14812079
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1C(=N2)c2c(C1=O)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1C2C(=O)c3c(C2=Nc2c1c(=O)n(C)c(=O)n2C)cccc3
• InChI: InChI=1S/C24H21N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11,17-18H,1-4H3
• InChIKey: CENGIFUPSRNXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237772
• PubChem CID: 2846761

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.276553
• LogD (pH = 7.4): 2.2922916
• Log P: 2.292496
• Molar Refractivity: 126.3961 cm^3
• Polarizability: 44.163933 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds