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

• ChemBase ID: 211185
• Molecular Formular: C32H31BrN4O2
• Molecular Mass: 583.51814
• Monoisotopic Mass: 582.16303825
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H31BrN4O2/c33-23-10-6-9-22(17-23)31-30-26(25-11-4-5-12-27(25)34-30)18-28-32(39)36(20-29(38)37(28)31)24-13-15-35(16-14-24)19-21-7-2-1-3-8-21/h1-12,17,24,28,31,34H,13-16,18-20H2/t28-,31?/m0/s1
• InChIKey: FYTBEHAACLDCSC-NPHAVVRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(3-bromophenyl)-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-(3-bromophenyl)-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: 164267095
• PubChem CID: 16403714

CALCULATED PROPERTIES

• Acid pKa: 15.169922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5880195
• LogD (pH = 7.4): 3.3209608
• Log P: 4.5361385
• Molar Refractivity: 156.0012 cm^3
• Polarizability: 61.212547 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds