(2S)-4-hexyl-13-methoxy-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: 199234
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCCCC)C
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C22H29N3O3/c1-4-5-6-7-11-24-14-19(26)25-12-10-16-17-13-15(28-3)8-9-18(17)23-20(16)22(25,2)21(24)27/h8-9,13,23H,4-7,10-12,14H2,1-3H3/t22-/m0/s1
• InChIKey: WFXBSPNHXDIMIE-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hexyl-13-methoxy-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-hexyl-13-methoxy-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: 164255144
• PubChem CID: 6568951

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7199976
• LogD (pH = 7.4): 2.7199976
• Log P: 2.7199976
• Molar Refractivity: 108.284 cm^3
• Polarizability: 42.938236 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