(2S)-4-butyl-9-(2-ethoxy-3-methoxyphenyl)-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: 208230
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C28H33N3O4/c1-5-7-15-30-17-23(32)31-16-20(18-12-10-14-22(34-4)25(18)35-6-2)24-19-11-8-9-13-21(19)29-26(24)28(31,3)27(30)33/h8-14,20,29H,5-7,15-17H2,1-4H3/t20?,28-/m0/s1
• InChIKey: LTJVWCZRCQAUIJ-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-butyl-9-(2-ethoxy-3-methoxyphenyl)-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-butyl-9-(2-ethoxy-3-methoxyphenyl)-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: 164264140
• PubChem CID: 16402145

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5287738
• LogD (pH = 7.4): 3.5287738
• Log P: 3.5287738
• Molar Refractivity: 134.8604 cm^3
• Polarizability: 53.209976 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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