(2S)-4-butyl-9-(2-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: 210935
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C26H29N3O3/c1-4-5-14-28-16-22(30)29-15-19(17-10-7-9-13-21(17)32-3)23-18-11-6-8-12-20(18)27-24(23)26(29,2)25(28)31/h6-13,19,27H,4-5,14-16H2,1-3H3/t19?,26-/m0/s1
• InChIKey: YZWZGQFRLKJMDI-SYCQMTRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-butyl-9-(2-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-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: 164266845
• PubChem CID: 16403567

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.329637
• LogD (pH = 7.4): 3.329637
• Log P: 3.329637
• Molar Refractivity: 123.6486 cm^3
• Polarizability: 48.856064 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds