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

• ChemBase ID: 196637
• Molecular Formular: C28H24N4O4
• Molecular Mass: 480.51456
• Monoisotopic Mass: 480.17975527
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)C)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O4/c1-17-9-11-18(12-10-17)15-30-16-25(33)31-24(28(30)34)14-22-21-7-2-3-8-23(21)29-26(22)27(31)19-5-4-6-20(13-19)32(35)36/h2-13,24,27,29H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: VGNKMJPOAOIXTE-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methylphenyl)methyl]-2-(3-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-[(4-methylphenyl)methyl]-2-(3-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: 164252547
• PubChem CID: 16398828

CALCULATED PROPERTIES

• Acid pKa: 15.169904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1939855
• LogD (pH = 7.4): 4.1939855
• Log P: 4.1939855
• Molar Refractivity: 135.2932 cm^3
• Polarizability: 52.173534 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds