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

• ChemBase ID: 203753
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCCCCC)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCCCCCN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H25N3O2/c1-3-4-5-8-12-22-18(24)20(2)17-15(11-13-23(20)19(22)25)14-9-6-7-10-16(14)21-17/h6-7,9-10,21H,3-5,8,11-13H2,1-2H3/t20-/m0/s1
• InChIKey: CSENKUPTUGUKMX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hexyl-2-methyl-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)-4-hexyl-2-methyl-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: 164259663
• PubChem CID: 7091573

CALCULATED PROPERTIES

• Acid pKa: 15.004288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.638015
• LogD (pH = 7.4): 3.638015
• Log P: 3.638015
• Molar Refractivity: 97.2599 cm^3
• Polarizability: 38.584934 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds