(2R)-2-methyl-4-[(E)-[(4-nitrophenyl)methylidene]amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 197424
• Molecular Formular: C22H19N5O4
• Molecular Mass: 417.41736
• Monoisotopic Mass: 417.14370411
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccc([N+](=O)[O-])cc1)C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H19N5O4/c1-22-20-17(16-4-2-3-5-18(16)24-20)10-11-25(22)19(28)13-26(21(22)29)23-12-14-6-8-15(9-7-14)27(30)31/h2-9,12,24H,10-11,13H2,1H3/b23-12+/t22-/m1/s1
• InChIKey: CUYWLCMLWUZTQP-YVABFXQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-[(4-nitrophenyl)methylidene]amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2R)-2-methyl-4-[(E)-[(4-nitrophenyl)methylidene]amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164253334
• PubChem CID: 9690503

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5201747
• LogD (pH = 7.4): 2.520189
• Log P: 2.5201893
• Molar Refractivity: 114.2723 cm^3
• Polarizability: 43.39431 Å^3
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds