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

• ChemBase ID: 203536
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(C)C)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(C)C
• InChI: InChI=1S/C25H27N3O3/c1-4-31-21-12-8-6-10-17(21)24-23-18(16-9-5-7-11-19(16)26-23)13-20-25(30)27(15(2)3)14-22(29)28(20)24/h5-12,15,20,24,26H,4,13-14H2,1-3H3/t20-,24?/m0/s1
• InChIKey: XVHDBELEXDOSCA-QHELBMECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-(propan-2-yl)-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-isopropyl-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: 164259446
• PubChem CID: 16400786

CALCULATED PROPERTIES

• Acid pKa: 15.167779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9886265
• LogD (pH = 7.4): 2.9886265
• Log P: 2.9886265
• Molar Refractivity: 118.6939 cm^3
• Polarizability: 47.01135 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds