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

• ChemBase ID: 203804
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C
• InChI: InChI=1S/C17H19N3O3/c1-17-15-11(12-8-10(23-3)4-5-13(12)18-15)6-7-20(17)14(21)9-19(2)16(17)22/h4-5,8,18H,6-7,9H2,1-3H3/t17-/m0/s1
• InChIKey: WZFAIQRVFWYDKL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2,4-dimethyl-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-2,4-dimethyl-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: 164259714
• PubChem CID: 6571411

CALCULATED PROPERTIES

• Acid pKa: 15.334283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5069613
• LogD (pH = 7.4): 0.5069613
• Log P: 0.5069613
• Molar Refractivity: 85.2084 cm^3
• Polarizability: 33.7315 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds