(2S)-2-methyl-9-(4-methylphenyl)-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: 208741
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)C)cccc3
• InChI: InChI=1S/C27H31N3O2/c1-4-5-8-15-29-17-23(31)30-16-21(19-13-11-18(2)12-14-19)24-20-9-6-7-10-22(20)28-25(24)27(30,3)26(29)32/h6-7,9-14,21,28H,4-5,8,15-17H2,1-3H3/t21?,27-/m0/s1
• InChIKey: IVETUHWCHAECJQ-YQAGWJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-9-(4-methylphenyl)-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)-2-methyl-9-(4-methylphenyl)-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: 164264651
• PubChem CID: 16402403

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4452987
• LogD (pH = 7.4): 4.445298
• Log P: 4.4452987
• Molar Refractivity: 126.8276 cm^3
• Polarizability: 49.966 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Rare Derivatives of Natural Compounds