(2S)-2-methyl-4-octyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 203444
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCCCCCCC)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCCCCCCCN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H29N3O2/c1-3-4-5-6-7-10-14-24-20(26)22(2)19-17(13-15-25(22)21(24)27)16-11-8-9-12-18(16)23-19/h8-9,11-12,23H,3-7,10,13-15H2,1-2H3/t22-/m0/s1
• InChIKey: IWBHULJWASTZFA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-octyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-2-methyl-4-octyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164259354
• PubChem CID: 16400744

CALCULATED PROPERTIES

• Acid pKa: 15.004288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.527152
• LogD (pH = 7.4): 4.527152
• Log P: 4.527152
• Molar Refractivity: 106.4619 cm^3
• Polarizability: 42.2731 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds