(2S)-4-(3-acetylphenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 213453
• Molecular Formular: C33H33N3O5
• Molecular Mass: 551.63222
• Monoisotopic Mass: 551.24202117
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(C(=O)C)ccc2)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C33H33N3O5/c1-5-16-41-27-15-14-22(18-28(27)40-6-2)25-19-35-32(39)36(23-11-9-10-21(17-23)20(3)37)31(38)33(35,4)30-29(25)24-12-7-8-13-26(24)34-30/h7-15,17-18,25,34H,5-6,16,19H2,1-4H3/t25?,33-/m0/s1
• InChIKey: ZOWXVDTXCFYEEQ-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-acetylphenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(3-acetylphenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164269363
• PubChem CID: 16405053

CALCULATED PROPERTIES

• Acid pKa: 14.862308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0601573
• LogD (pH = 7.4): 5.0601573
• Log P: 5.0601573
• Molar Refractivity: 155.8789 cm^3
• Polarizability: 60.99437 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds