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

• ChemBase ID: 213045
• Molecular Formular: C34H34N4O4
• Molecular Mass: 562.65816
• Monoisotopic Mass: 562.25800559
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCN(CC1)Cc1ccccc1)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C34H34N4O4/c1-42-34(41)24-13-11-23(12-14-24)32-31-27(26-9-5-6-10-28(26)35-31)19-29-33(40)37(21-30(39)38(29)32)25-15-17-36(18-16-25)20-22-7-3-2-4-8-22/h2-14,25,29,32,35H,15-21H2,1H3/t29-,32?/m0/s1
• InChIKey: KRQUULWGYFQOSS-QGFKTNLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(1-benzylpiperidin-4-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-(1-benzylpiperidin-4-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164268955
• PubChem CID: 16404821

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8227439
• LogD (pH = 7.4): 2.5556853
• Log P: 3.770863
• Molar Refractivity: 160.4037 cm^3
• Polarizability: 62.98757 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds