(2S)-4-[2-(4-methoxyphenyl)ethyl]-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: 191081
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C24H25N3O3/c1-24-22-19(18-5-3-4-6-20(18)25-22)12-14-27(24)21(28)15-26(23(24)29)13-11-16-7-9-17(30-2)10-8-16/h3-10,25H,11-15H2,1-2H3/t24-/m0/s1
• InChIKey: KMKGOFLOEJZZRU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(4-methoxyphenyl)ethyl]-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)-4-[2-(4-methoxyphenyl)ethyl]-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: 164246991
• PubChem CID: 6570148

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5200956
• LogD (pH = 7.4): 2.5200956
• Log P: 2.5200956
• Molar Refractivity: 114.576 cm^3
• Polarizability: 45.170364 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds