8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C30H30ClN7O5 — CID 17072543

About 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 17072543) has the molecular formula C30H30ClN7O5 and a molecular weight of 604.07 g/mol. Its IUPAC name is 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 17072543
• Molecular Formula: C30H30ClN7O5
• Molecular Weight: 604.07 g/mol
• Exact Mass: 603.20
• IUPAC Name: 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CC(=O)c1ccc(N2C(=O)CC(N3CCN(c4nc5c(c(=O)n(C)c(=O)n5C)n4Cc4ccc(Cl)cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C30H30ClN7O5/c1-18(39)20-6-10-22(11-7-20)38-24(40)16-23(27(38)41)35-12-14-36(15-13-35)29-32-26-25(28(42)34(3)30(43)33(26)2)37(29)17-19-4-8-21(31)9-5-19/h4-11,23H,12-17H2,1-3H3
• InChIKey: BDQJEIGSHMSLLR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 122.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 17072543) is 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CC(=O)c1ccc(N2C(=O)CC(N3CCN(c4nc5c(c(=O)n(C)c(=O)n5C)n4Cc4ccc(Cl)cc4)CC3)C2=O)cc1.

What is the InChIKey of 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is BDQJEIGSHMSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O5/c1-18(39)20-6-10-22(11-7-20)38-24(40)16-23(27(38)41)35-12-14-36(15-13-35)29-32-26-25(28(42)34(3)30(43)33(26)2)37(29)17-19-4-8-21(31)9-5-19/h4-11,23H,12-17H2,1-3H3.

What are the key properties of 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 604.07 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 17072543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).