(2S)-4-(1-benzylpiperidin-4-yl)-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 199810
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C1CCN(CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-28-26-22(23-16-21(35-2)8-9-24(23)29-26)12-15-32(28)25(33)18-31(27(28)34)20-10-13-30(14-11-20)17-19-6-4-3-5-7-19/h3-9,16,20,29H,10-15,17-18H2,1-2H3/t28-/m0/s1
• InChIKey: HAHCJCWHECKHRL-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(1-benzylpiperidin-4-yl)-13-methoxy-2-methyl-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: (2S)-4-(1-benzylpiperidin-4-yl)-13-methoxy-2-methyl-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: 164255720
• PubChem CID: 6569207

CALCULATED PROPERTIES

• Acid pKa: 15.334272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68987846
• LogD (pH = 7.4): 1.0430629
• Log P: 2.2582405
• Molar Refractivity: 135.2721 cm^3
• Polarizability: 53.336 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds