(2R)-2-methyl-4-[(E)-[(3-methylphenyl)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: 196901
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H22N4O2/c1-15-6-5-7-16(12-15)13-24-27-14-20(28)26-11-10-18-17-8-3-4-9-19(17)25-21(18)23(26,2)22(27)29/h3-9,12-13,25H,10-11,14H2,1-2H3/b24-13+/t23-/m1/s1
• InChIKey: GCJWFWYXVUSHCO-HPTBBYBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-[(3-methylphenyl)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)-2-methyl-4-[(E)-[(3-methylphenyl)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

Database IDs

• PubChem SID: 164252811
• PubChem CID: 9692060

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0935333
• LogD (pH = 7.4): 3.0936253
• Log P: 3.0936265
• Molar Refractivity: 111.9888 cm^3
• Polarizability: 43.295372 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds