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

• ChemBase ID: 195379
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(c(cc1)OCC)OC)C
• Canonical SMILES: CCOc1ccc(cc1OC)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C25H26N4O4/c1-4-33-20-10-9-16(13-21(20)32-3)14-26-29-15-22(30)28-12-11-18-17-7-5-6-8-19(17)27-23(18)25(28,2)24(29)31/h5-10,13-14,27H,4,11-12,15H2,1-3H3/b26-14+/t25-/m1/s1
• InChIKey: SIQQSLXWQBWWQN-JRCVBZDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(4-ethoxy-3-methoxyphenyl)methylidene]amino]-2-methyl-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)-4-[(E)-[(4-ethoxy-3-methoxyphenyl)methylidene]amino]-2-methyl-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: 164251289
• PubChem CID: 16398567

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6216202
• LogD (pH = 7.4): 2.62167
• Log P: 2.6216705
• Molar Refractivity: 124.6226 cm^3
• Polarizability: 48.40193 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds