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

• ChemBase ID: 202527
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CC)C)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(CC)C
• InChI: InChI=1S/C26H29N3O3/c1-4-16(3)28-15-23(30)29-21(26(28)31)14-19-17-10-6-8-12-20(17)27-24(19)25(29)18-11-7-9-13-22(18)32-5-2/h6-13,16,21,25,27H,4-5,14-15H2,1-3H3/t16?,21-,25?/m0/s1
• InChIKey: BNTTYFAVKISXRJ-MHVXWQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-2-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-6-(sec-butyl)-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: 164258437
• PubChem CID: 16400210

CALCULATED PROPERTIES

• Acid pKa: 15.167778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.511149
• LogD (pH = 7.4): 3.511149
• Log P: 3.511149
• Molar Refractivity: 123.2179 cm^3
• Polarizability: 48.855198 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds