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

• ChemBase ID: 202646
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: [C@]12(N(C(=O)N(C1=O)Cc1ccccc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-22-19-16(17-12-15(28-2)8-9-18(17)23-19)10-11-25(22)21(27)24(20(22)26)13-14-6-4-3-5-7-14/h3-9,12,23H,10-11,13H2,1-2H3/t22-/m0/s1
• InChIKey: KXQRSMWFPPBBCT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-12-methoxy-2-methyl-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)-4-benzyl-12-methoxy-2-methyl-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: 164258556
• PubChem CID: 6570631

CALCULATED PROPERTIES

• Acid pKa: 15.333095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9917805
• LogD (pH = 7.4): 2.9917805
• Log P: 2.9917805
• Molar Refractivity: 105.2601 cm^3
• Polarizability: 41.48176 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds