(8S)-6-(1-benzylpiperidin-4-yl)-2-(4-ethoxy-3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 212237
• Molecular Formular: C35H38N4O4
• Molecular Mass: 578.70062
• Monoisotopic Mass: 578.28930572
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C35H38N4O4/c1-3-43-30-14-13-24(19-31(30)42-2)34-33-27(26-11-7-8-12-28(26)36-33)20-29-35(41)38(22-32(40)39(29)34)25-15-17-37(18-16-25)21-23-9-5-4-6-10-23/h4-14,19,25,29,34,36H,3,15-18,20-22H2,1-2H3/t29-,34?/m0/s1
• InChIKey: PQGNYQDJJXBURB-MIXNXMPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(4-ethoxy-3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(4-ethoxy-3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164268147
• PubChem CID: 16404335

CALCULATED PROPERTIES

• Acid pKa: 15.169901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8607323
• LogD (pH = 7.4): 2.5936737
• Log P: 3.8088515
• Molar Refractivity: 166.0534 cm^3
• Polarizability: 65.45185 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds