7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione

C25H25Cl2N10O4+ — CID 171801842

About 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 171801842) has the molecular formula C25H25Cl2N10O4+ and a molecular weight of 600.45 g/mol. Its IUPAC name is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione
• PubChem CID: 171801842
• Molecular Formula: C25H25Cl2N10O4+
• Molecular Weight: 600.45 g/mol
• Exact Mass: 599.14
• IUPAC Name: 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C(=O)n4cc[n+](C)c4)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
• InChI: InChI=1S/C25H25Cl2N10O4/c1-31-6-7-36(14-31)25(40)35-10-8-34(9-11-35)23-28-20-19(22(38)33(3)24(39)32(20)2)37(23)13-18-29-30-21(41-18)15-4-5-16(26)17(27)12-15/h4-7,12,14H,8-11,13H2,1-3H3/q+1
• InChIKey: WDZYDPBJAADLTI-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 133.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.45
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione?

The IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione (CID 171801842) is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione.

What is the SMILES notation for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione?

The canonical SMILES for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(C(=O)n4cc[n+](C)c4)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O.

What is the InChIKey of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione?

The InChIKey is WDZYDPBJAADLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N10O4/c1-31-6-7-36(14-31)25(40)35-10-8-34(9-11-35)23-28-20-19(22(38)33(3)24(39)32(20)2)37(23)13-18-29-30-21(41-18)15-4-5-16(26)17(27)12-15/h4-7,12,14H,8-11,13H2,1-3H3/q+1.

What are the key properties of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione?

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 600.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 171801842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).