(2R)-2-methyl-4-[(E)-{[4-(propan-2-yl)phenyl]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: 197945
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccc(cc1)C(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H26N4O2/c1-16(2)18-10-8-17(9-11-18)14-26-29-15-22(30)28-13-12-20-19-6-4-5-7-21(19)27-23(20)25(28,3)24(29)31/h4-11,14,16,27H,12-13,15H2,1-3H3/b26-14+/t25-/m1/s1
• InChIKey: AENGDPCNDUVLQC-JRCVBZDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-{[4-(propan-2-yl)phenyl]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)-4-[(E)-[(4-isopropylphenyl)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: 164253855
• PubChem CID: 9692086

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8250947
• LogD (pH = 7.4): 3.8252127
• Log P: 3.8252144
• Molar Refractivity: 121.1384 cm^3
• Polarizability: 46.981762 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds