(2R)-4-[(E)-[(3,4-dimethoxyphenyl)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: 196758
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(/C=N/N2CC(=O)N3[C@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)ccc1OC
• InChI: InChI=1S/C24H24N4O4/c1-24-22-17(16-6-4-5-7-18(16)26-22)10-11-27(24)21(29)14-28(23(24)30)25-13-15-8-9-19(31-2)20(12-15)32-3/h4-9,12-13,26H,10-11,14H2,1-3H3/b25-13+/t24-/m1/s1
• InChIKey: FZYQWFSINJASRL-ZVWIGDQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(3,4-dimethoxyphenyl)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)-[(3,4-dimethoxyphenyl)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: 164252668
• PubChem CID: 16398852

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2648165
• LogD (pH = 7.4): 2.264862
• Log P: 2.2648625
• Molar Refractivity: 119.874 cm^3
• Polarizability: 46.561363 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds