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

• ChemBase ID: 203482
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCc2ccccc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)CCc1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-23-20-17(18-14-16(29-2)8-9-19(18)24-20)11-13-26(23)22(28)25(21(23)27)12-10-15-6-4-3-5-7-15/h3-9,14,24H,10-13H2,1-2H3/t23-/m0/s1
• InChIKey: ZQNQVMMCYVNCSX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-2-methyl-4-(2-phenylethyl)-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-(2-phenylethyl)-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: 164259392
• PubChem CID: 6571220

CALCULATED PROPERTIES

• Acid pKa: 15.333099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2804415
• LogD (pH = 7.4): 3.2804415
• Log P: 3.2804415
• Molar Refractivity: 110.0151 cm^3
• Polarizability: 43.32697 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds