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

• ChemBase ID: 200898
• Molecular Formular: C33H33ClN4O2
• Molecular Mass: 553.09372
• Monoisotopic Mass: 552.229204
• SMILES: N12[C@H](C(=O)N(CC2=O)CC2CCN(Cc3ccccc3)CC2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H33ClN4O2/c34-25-12-10-24(11-13-25)32-31-27(26-8-4-5-9-28(26)35-31)18-29-33(40)37(21-30(39)38(29)32)20-23-14-16-36(17-15-23)19-22-6-2-1-3-7-22/h1-13,23,29,32,35H,14-21H2/t29-,32?/m0/s1
• InChIKey: QCGKJFANOUDJNU-QGFKTNLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(1-benzylpiperidin-4-yl)methyl]-2-(4-chlorophenyl)-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-(4-chlorophenyl)-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: 164256808
• PubChem CID: 16399740

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6372426
• LogD (pH = 7.4): 3.2362666
• Log P: 4.8320317
• Molar Refractivity: 158.0012 cm^3
• Polarizability: 62.279064 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds