(8S)-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 204376
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25N3O4/c1-4-31-19-10-9-14(11-20(19)30-3)23-22-16(15-7-5-6-8-17(15)25-22)12-18-24(29)26(2)13-21(28)27(18)23/h5-11,18,23,25H,4,12-13H2,1-3H3/t18-,23?/m0/s1
• InChIKey: QTUWSKMSFWZRMM-XNUZUHMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164260286
• PubChem CID: 16401123

CALCULATED PROPERTIES

• Acid pKa: 15.16992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0575724
• LogD (pH = 7.4): 2.0575724
• Log P: 2.0575724
• Molar Refractivity: 115.9897 cm^3
• Polarizability: 45.839886 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds