(2S)-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 192920
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(ccc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H19N3O2/c1-13-6-5-7-14(12-13)24-19(25)21(2)18-16(10-11-23(21)20(24)26)15-8-3-4-9-17(15)22-18/h3-9,12,22H,10-11H2,1-2H3/t21-/m0/s1
• InChIKey: ZMJIYCDHBBZEQI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164248830
• PubChem CID: 6545307

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5963583
• LogD (pH = 7.4): 3.5963583
• Log P: 3.5963583
• Molar Refractivity: 99.0031 cm^3
• Polarizability: 38.87993 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds