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

• ChemBase ID: 202900
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCN1CCOCC1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCN1CCOCC1
• InChI: InChI=1S/C28H32N4O4/c1-2-36-24-10-6-4-8-20(24)27-26-21(19-7-3-5-9-22(19)29-26)17-23-28(34)31(18-25(33)32(23)27)12-11-30-13-15-35-16-14-30/h3-10,23,27,29H,2,11-18H2,1H3/t23-,27?/m0/s1
• InChIKey: XOIUCEFFEGASPD-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-[2-(morpholin-4-yl)ethyl]-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-[2-(morpholin-4-yl)ethyl]-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: 164258810
• PubChem CID: 16400424

CALCULATED PROPERTIES

• Acid pKa: 15.167784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5520583
• LogD (pH = 7.4): 2.0050826
• Log P: 2.0153875
• Molar Refractivity: 136.6201 cm^3
• Polarizability: 54.020763 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds