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

• ChemBase ID: 202649
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCN1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCN1CCOCC1
• InChI: InChI=1S/C22H28N4O4/c1-22-20-16(17-13-15(29-2)3-4-18(17)23-20)5-6-26(22)19(27)14-25(21(22)28)8-7-24-9-11-30-12-10-24/h3-4,13,23H,5-12,14H2,1-2H3/t22-/m0/s1
• InChIKey: LMLYKSRITNKQGZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-[2-(morpholin-4-yl)ethyl]-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-(morpholin-4-yl)ethyl]-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: 164258559
• PubChem CID: 6570634

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.334277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14981553
• LogD (pH = 7.4): 0.29702786
• Log P: 0.30710536
• Molar Refractivity: 112.302 cm^3
• Polarizability: 44.434273 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds