(15S)-13-(2,5-dimethoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 194827
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1)OC
• InChI: InChI=1S/C23H23N3O4/c1-23(2)20-15(14-7-5-6-8-16(14)24-20)12-18-21(27)25(22(28)26(18)23)17-11-13(29-3)9-10-19(17)30-4/h5-11,18,24H,12H2,1-4H3/t18-/m0/s1
• InChIKey: AIOICLPSIYLAJF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,5-dimethoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2,5-dimethoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164250737
• PubChem CID: 1798315

CALCULATED PROPERTIES

• Acid pKa: 12.925196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0319803
• LogD (pH = 7.4): 3.031979
• Log P: 3.0319803
• Molar Refractivity: 111.232 cm^3
• Polarizability: 43.984188 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds