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

• ChemBase ID: 199322
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CC(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CC(C)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)10-22-11-17(24)23-8-7-14-15-9-13(26-4)5-6-16(15)21-18(14)20(23,3)19(22)25/h5-6,9,12,21H,7-8,10-11H2,1-4H3/t20-/m0/s1
• InChIKey: BSNVUIHOPNYGMA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-(2-methylpropyl)-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-(2-methylpropyl)-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: 164255232
• PubChem CID: 6568979

CALCULATED PROPERTIES

• Acid pKa: 15.334277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7512645
• LogD (pH = 7.4): 1.7512645
• Log P: 1.7512645
• Molar Refractivity: 98.9526 cm^3
• Polarizability: 39.254105 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds