8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C28H33N5O4 — CID 5181451

About 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 5181451) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 5181451
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: Cc1ccc(OCC(O)Cn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C28H33N5O4/c1-19-8-10-23(11-9-19)37-18-22(34)17-33-24-25(31(2)28(36)30-26(24)35)29-27(33)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,21-22,34H,12-18H2,1-2H3,(H,30,35,36)
• InChIKey: ZEVIYYTZDXVOKM-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 5181451) is 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1ccc(OCC(O)Cn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.

What is the InChIKey of 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The InChIKey is ZEVIYYTZDXVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-19-8-10-23(11-9-19)37-18-22(34)17-33-24-25(31(2)28(36)30-26(24)35)29-27(33)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,21-22,34H,12-18H2,1-2H3,(H,30,35,36).

What are the key properties of 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 503.60 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 5181451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).