(2S)-9-(2-methoxyphenyl)-2,4-dimethyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 207880
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C
• InChI: InChI=1S/C23H23N3O3/c1-23-21-20(15-9-4-6-10-17(15)24-21)16(14-8-5-7-11-18(14)29-3)12-26(23)19(27)13-25(2)22(23)28/h4-11,16,24H,12-13H2,1-3H3/t16?,23-/m0/s1
• InChIKey: YFRZXQKRWIEPMR-KESSSICBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-2,4-dimethyl-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)-9-(2-methoxyphenyl)-2,4-dimethyl-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: 164263790
• PubChem CID: 16401967

CALCULATED PROPERTIES

• Acid pKa: 14.901139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.005738
• LogD (pH = 7.4): 2.005738
• Log P: 2.005738
• Molar Refractivity: 109.775 cm^3
• Polarizability: 43.325245 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds