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

• ChemBase ID: 197187
• Molecular Formular: C26H21N5O4
• Molecular Mass: 467.47604
• Monoisotopic Mass: 467.15935418
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccncc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(Cc2ccncc2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H21N5O4/c32-23-15-29(14-16-8-10-27-11-9-16)26(33)22-13-20-19-6-1-2-7-21(19)28-24(20)25(30(22)23)17-4-3-5-18(12-17)31(34)35/h1-12,22,25,28H,13-15H2/t22-,25?/m0/s1
• InChIKey: DPSXPPAXLRFTCM-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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: 164253097
• PubChem CID: 16398927

CALCULATED PROPERTIES

• Acid pKa: 15.169904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3532925
• LogD (pH = 7.4): 2.4612722
• Log P: 2.4628918
• Molar Refractivity: 128.0951 cm^3
• Polarizability: 49.51368 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds