(2S)-4-hexyl-12-methoxy-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: 203551
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCCCCC)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: CCCCCCN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-5-6-7-11-23-19(25)21(2)18-15(10-12-24(21)20(23)26)16-13-14(27-3)8-9-17(16)22-18/h8-9,13,22H,4-7,10-12H2,1-3H3/t21-/m0/s1
• InChIKey: GTVPRNOAICNQFG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hexyl-12-methoxy-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-12-methoxy-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: 164259461
• PubChem CID: 7091493

CALCULATED PROPERTIES

• Acid pKa: 15.333099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4803436
• LogD (pH = 7.4): 3.4803436
• Log P: 3.4803436
• Molar Refractivity: 103.7231 cm^3
• Polarizability: 41.095963 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds