(2R)-4-[(E)-[(4-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: 198047
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H22N4O3/c1-23-21-18(17-5-3-4-6-19(17)25-21)11-12-26(23)20(28)14-27(22(23)29)24-13-15-7-9-16(30-2)10-8-15/h3-10,13,25H,11-12,14H2,1-2H3/b24-13+/t23-/m1/s1
• InChIKey: LMOCROFDZCUIID-HPTBBYBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(4-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-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: 164253957
• PubChem CID: 9692088

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.422462
• LogD (pH = 7.4): 2.422533
• Log P: 2.4225338
• Molar Refractivity: 113.4108 cm^3
• Polarizability: 44.04057 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds