(2R)-4-[(E)-[(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: 195901
• 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/c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H22N4O3/c1-23-21-18(17-8-3-4-9-19(17)25-21)10-11-26(23)20(28)14-27(22(23)29)24-13-15-6-5-7-16(12-15)30-2/h3-9,12-13,25H,10-11,14H2,1-2H3/b24-13+/t23-/m1/s1
• InChIKey: GTINFZXUKJKGCM-HPTBBYBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(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)-[(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: 164251811
• PubChem CID: 9692033

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4224856
• LogD (pH = 7.4): 2.4225333
• Log P: 2.4225338
• Molar Refractivity: 113.4108 cm^3
• Polarizability: 44.041275 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