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

• ChemBase ID: 213450
• Molecular Formular: C34H37N3O4
• Molecular Mass: 551.67528
• Monoisotopic Mass: 551.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccccc1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1
• InChI: InChI=1S/C34H37N3O4/c1-4-19-41-28-16-15-24(20-29(28)40-5-2)26-21-37-30(38)22-36(18-17-23-11-7-6-8-12-23)33(39)34(37,3)32-31(26)25-13-9-10-14-27(25)35-32/h6-16,20,26,35H,4-5,17-19,21-22H2,1-3H3/t26?,34-/m0/s1
• InChIKey: JWTMXJKQHLHWDA-BFZOCEIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-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-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-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: 164269360
• PubChem CID: 16405051

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0973396
• LogD (pH = 7.4): 5.0973396
• Log P: 5.0973396
• Molar Refractivity: 159.627 cm^3
• Polarizability: 62.818943 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds