(2S)-12-methoxy-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 203445
• Molecular Formular: C21H18N4O5
• Molecular Mass: 406.39142
• Monoisotopic Mass: 406.1277197
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc([N+](=O)[O-])cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H18N4O5/c1-21-18-15(16-11-14(30-2)7-8-17(16)22-18)9-10-23(21)20(27)24(19(21)26)12-3-5-13(6-4-12)25(28)29/h3-8,11,22H,9-10H2,1-2H3/t21-/m0/s1
• InChIKey: SBEZFIPFTGBYJL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-12-methoxy-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164259355
• PubChem CID: 7091464

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8652499
• LogD (pH = 7.4): 2.8652499
• Log P: 2.8652499
• Molar Refractivity: 107.7498 cm^3
• Polarizability: 41.508366 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds