8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione

C27H31N6O4+ — CID 74730914

About 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione (PubChem CID 74730914) has the molecular formula C27H31N6O4+ and a molecular weight of 503.58 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
• PubChem CID: 74730914
• Molecular Formula: C27H31N6O4+
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
• SMILES: COc1ccc(N2CCN(CC3=[N+](CC(=O)c4ccccc4)C4C(=O)N(C)C(=O)N(C)C4=N3)CC2)cc1
• InChI: InChI=1S/C27H31N6O4/c1-29-25-24(26(35)30(2)27(29)36)33(17-22(34)19-7-5-4-6-8-19)23(28-25)18-31-13-15-32(16-14-31)20-9-11-21(37-3)12-10-20/h4-12,24H,13-18H2,1-3H3/q+1
• InChIKey: IRFOLHIWOTWMRZ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 88.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione?

The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione (CID 74730914) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione.

What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione?

The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione is COc1ccc(N2CCN(CC3=[N+](CC(=O)c4ccccc4)C4C(=O)N(C)C(=O)N(C)C4=N3)CC2)cc1.

What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione?

The InChIKey is IRFOLHIWOTWMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N6O4/c1-29-25-24(26(35)30(2)27(29)36)33(17-22(34)19-7-5-4-6-8-19)23(28-25)18-31-13-15-32(16-14-31)20-9-11-21(37-3)12-10-20/h4-12,24H,13-18H2,1-3H3/q+1.

What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione?

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione has a molecular weight of 503.58 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74730914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).