(2S)-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208227
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CNC2=O)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)NCC3=O
• InChI: InChI=1S/C16H17N3O3/c1-16-14-10(5-6-19(16)13(20)8-17-15(16)21)11-7-9(22-2)3-4-12(11)18-14/h3-4,7,18H,5-6,8H2,1-2H3,(H,17,21)/t16-/m0/s1
• InChIKey: BZBYBQUILRNIHZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164264137
• PubChem CID: 6573137

CALCULATED PROPERTIES

• Acid pKa: 11.221098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28328452
• LogD (pH = 7.4): 0.28322715
• Log P: 0.28328523
• Molar Refractivity: 80.3117 cm^3
• Polarizability: 31.891884 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds