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

• ChemBase ID: 196456
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O2/c1-2-3-9-16-29-18-25(31)30-23(15-14-19-10-5-4-6-11-19)26-21(17-24(30)27(29)32)20-12-7-8-13-22(20)28-26/h4-8,10-13,23-24,28H,2-3,9,14-18H2,1H3/t23?,24-/m0/s1
• InChIKey: MTJZDILDVUINMG-CGAIIQECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-pentyl-2-(2-phenylethyl)-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)-6-pentyl-2-(2-phenylethyl)-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: 164252366
• PubChem CID: 16398783

CALCULATED PROPERTIES

• Acid pKa: 15.280336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5178046
• LogD (pH = 7.4): 4.5178046
• Log P: 4.5178046
• Molar Refractivity: 126.1453 cm^3
• Polarizability: 50.048748 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds