(8S)-6-benzyl-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: 202686
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccccc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O3/c1-2-35-25-15-9-7-13-21(25)28-27-22(20-12-6-8-14-23(20)30-27)16-24-29(34)31(18-26(33)32(24)28)17-19-10-4-3-5-11-19/h3-15,24,28,30H,2,16-18H2,1H3/t24-,28?/m0/s1
• InChIKey: HTWUHXVSTOYEBR-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-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)-6-benzyl-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

Database IDs

• PubChem SID: 164258596
• PubChem CID: 16400298

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9397166
• LogD (pH = 7.4): 3.9397166
• Log P: 3.9397166
• Molar Refractivity: 134.1391 cm^3
• Polarizability: 52.93478 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