(8S)-2-methyl-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201003
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCCC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-3-4-7-10-22-12-18(24)23-13(2)19-15(11-17(23)20(22)25)14-8-5-6-9-16(14)21-19/h5-6,8-9,13,17,21H,3-4,7,10-12H2,1-2H3/t13?,17-/m0/s1
• InChIKey: QRZSXTDNCLSEIS-RUINGEJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-methyl-6-pentyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-methyl-6-pentyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164256913
• PubChem CID: 16399765

CALCULATED PROPERTIES

• Acid pKa: 15.286995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4169095
• LogD (pH = 7.4): 2.4169095
• Log P: 2.4169095
• Molar Refractivity: 96.9253 cm^3
• Polarizability: 38.586113 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds