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

• ChemBase ID: 203616
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H21N3O3/c1-13-4-6-14(7-5-13)25-20(26)22(2)19-16(10-11-24(22)21(25)27)17-12-15(28-3)8-9-18(17)23-19/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1
• InChIKey: FXHYZYDEQDYFFQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-2-methyl-4-(4-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)-12-methoxy-2-methyl-4-(4-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: 164259526
• PubChem CID: 7091529

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.438687
• LogD (pH = 7.4): 3.438687
• Log P: 3.438687
• Molar Refractivity: 105.4663 cm^3
• Polarizability: 41.387463 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds