(2S)-2-methyl-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: 191180
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCCC)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H25N3O2/c1-3-4-7-11-22-13-17(24)23-12-10-15-14-8-5-6-9-16(14)21-18(15)20(23,2)19(22)25/h5-6,8-9,21H,3-4,7,10-13H2,1-2H3/t20-/m0/s1
• InChIKey: HIYRKQLAKBADOK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-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-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: 164247090
• PubChem CID: 6571679

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4331002
• LogD (pH = 7.4): 2.4331002
• Log P: 2.4331002
• Molar Refractivity: 97.2198 cm^3
• Polarizability: 38.584938 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds