(2R)-4-[(E)-[(4-hydroxy-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: 196554
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(/C=N/N2CC(=O)N3[C@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)ccc1O
• InChI: InChI=1S/C23H22N4O4/c1-23-21-16(15-5-3-4-6-17(15)25-21)9-10-26(23)20(29)13-27(22(23)30)24-12-14-7-8-18(28)19(11-14)31-2/h3-8,11-12,25,28H,9-10,13H2,1-2H3/b24-12+/t23-/m1/s1
• InChIKey: AZVDQTUZTHUPIO-AMFJNGDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(4-hydroxy-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-hydroxy-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: 164252464
• PubChem CID: 16398802

CALCULATED PROPERTIES

• Acid pKa: 9.585874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1188908
• LogD (pH = 7.4): 2.116166
• Log P: 2.1189685
• Molar Refractivity: 115.3917 cm^3
• Polarizability: 44.64981 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds