(2S)-9-(2-ethoxy-3-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: 210467
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C
• InChI: InChI=1S/C25H27N3O4/c1-5-32-22-15(10-8-12-19(22)31-4)17-13-28-20(29)14-27(3)24(30)25(28,2)23-21(17)16-9-6-7-11-18(16)26-23/h6-12,17,26H,5,13-14H2,1-4H3/t17?,25-/m0/s1
• InChIKey: SOZNDALMAYKEFU-HHPDBAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-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-ethoxy-3-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: 164266377
• PubChem CID: 16403305

CALCULATED PROPERTIES

• Acid pKa: 14.901119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2048748
• LogD (pH = 7.4): 2.2048748
• Log P: 2.2048748
• Molar Refractivity: 120.9868 cm^3
• Polarizability: 47.682632 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds