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

• ChemBase ID: 197756
• Molecular Formular: C35H38N4O2
• Molecular Mass: 546.70182
• Monoisotopic Mass: 546.29947648
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CC1CCN(Cc3ccccc3)CC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CC2CCN(CC2)Cc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C35H38N4O2/c40-33-24-38(23-27-17-19-37(20-18-27)22-26-11-5-2-6-12-26)35(41)32-21-29-28-13-7-8-14-30(28)36-34(29)31(39(32)33)16-15-25-9-3-1-4-10-25/h1-14,27,31-32,36H,15-24H2/t31?,32-/m0/s1
• InChIKey: YQDSLHNSWXPUOW-JYUUXGOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(1-benzylpiperidin-4-yl)methyl]-2-(2-phenylethyl)-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)methyl]-2-(2-phenylethyl)-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: 164253666
• PubChem CID: 16399029

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7664278
• LogD (pH = 7.4): 3.3654518
• Log P: 4.961217
• Molar Refractivity: 162.5524 cm^3
• Polarizability: 64.14881 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds