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

• ChemBase ID: 203331
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-11(2)21-10-16(23)22-8-7-13-14-9-12(25-4)5-6-15(14)20-17(13)19(22,3)18(21)24/h5-6,9,11,20H,7-8,10H2,1-4H3/t19-/m0/s1
• InChIKey: SBXQWFNPAKZBJX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-(propan-2-yl)-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)-4-isopropyl-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: 164259241
• PubChem CID: 6571121

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.334272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2803442
• LogD (pH = 7.4): 1.2803442
• Log P: 1.2803442
• Molar Refractivity: 94.3758 cm^3
• Polarizability: 37.412693 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds