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

• ChemBase ID: 206368
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCc1ccccc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N4O4/c34-26-18-31(15-7-10-19-8-2-1-3-9-19)29(35)25-17-23-22-13-4-5-14-24(22)30-27(23)28(32(25)26)20-11-6-12-21(16-20)33(36)37/h1-6,8-9,11-14,16,25,28,30H,7,10,15,17-18H2/t25-,28?/m0/s1
• InChIKey: IZJAFLJHGFLIDR-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-nitrophenyl)-6-(3-phenylpropyl)-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-(3-nitrophenyl)-6-(3-phenylpropyl)-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: 164262278
• PubChem CID: 16401594

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.413794
• LogD (pH = 7.4): 4.413794
• Log P: 4.413794
• Molar Refractivity: 139.608 cm^3
• Polarizability: 54.095448 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds