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

• ChemBase ID: 208033
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)CC)cccc3
• InChI: InChI=1S/C28H33N3O2/c1-4-6-9-16-30-18-24(32)31-17-22(20-14-12-19(5-2)13-15-20)25-21-10-7-8-11-23(21)29-26(25)28(31,3)27(30)33/h7-8,10-15,22,29H,4-6,9,16-18H2,1-3H3/t22?,28-/m0/s1
• InChIKey: FXQZJMIAWYHQRM-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-2-methyl-4-pentyl-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-(4-ethylphenyl)-2-methyl-4-pentyl-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: 164263943
• PubChem CID: 16402047

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8898673
• LogD (pH = 7.4): 4.8898673
• Log P: 4.8898673
• Molar Refractivity: 131.4286 cm^3
• Polarizability: 51.810574 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds