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

• ChemBase ID: 204144
• Molecular Formular: C23H22N4O5
• Molecular Mass: 434.44458
• Monoisotopic Mass: 434.15901982
• SMILES: N12[C@H](C(=O)N(CC2=O)CCOC)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O5/c1-32-11-10-25-13-20(28)26-19(23(25)29)12-17-16-4-2-3-5-18(16)24-21(17)22(26)14-6-8-15(9-7-14)27(30)31/h2-9,19,22,24H,10-13H2,1H3/t19-,22?/m0/s1
• InChIKey: UFVWGTSFJGDRKY-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-methoxyethyl)-2-(4-nitrophenyl)-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-(2-methoxyethyl)-2-(4-nitrophenyl)-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: 164260054
• PubChem CID: 16401068

CALCULATED PROPERTIES

• Acid pKa: 15.169939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9091156
• LogD (pH = 7.4): 1.9091156
• Log P: 1.9091156
• Molar Refractivity: 116.6829 cm^3
• Polarizability: 45.21215 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds