(2S)-4-[(4-methoxyphenyl)methyl]-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: 190807
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H23N3O3/c1-23-21-18(17-5-3-4-6-19(17)24-21)11-12-26(23)20(27)14-25(22(23)28)13-15-7-9-16(29-2)10-8-15/h3-10,24H,11-14H2,1-2H3/t23-/m0/s1
• InChIKey: AXWDAVREDYJXLP-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164246717
• PubChem CID: 6569064

CALCULATED PROPERTIES

• Acid pKa: 15.005488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2314343
• LogD (pH = 7.4): 2.2314343
• Log P: 2.2314343
• Molar Refractivity: 109.821 cm^3
• Polarizability: 43.32493 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds