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

• ChemBase ID: 199008
• Molecular Formular: C30H31N3O2
• Molecular Mass: 465.58604
• Monoisotopic Mass: 465.24162725
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2
• InChI: InChI=1S/C30H31N3O2/c1-2-3-4-9-17-32-19-27(34)33-26(30(32)35)18-24-22-14-7-8-16-25(22)31-28(24)29(33)23-15-10-12-20-11-5-6-13-21(20)23/h5-8,10-16,26,29,31H,2-4,9,17-19H2,1H3/t26-,29?/m0/s1
• InChIKey: NECZDMSIDMYKAZ-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-hexyl-2-(naphthalen-1-yl)-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-hexyl-2-(naphthalen-1-yl)-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: 164254918
• PubChem CID: 16399310

CALCULATED PROPERTIES

• Acid pKa: 15.169454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.21862
• LogD (pH = 7.4): 5.21862
• Log P: 5.21862
• Molar Refractivity: 137.8405 cm^3
• Polarizability: 55.76537 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds