5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C24H23BrN4O4 — CID 172611051

About 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172611051) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
• PubChem CID: 172611051
• Molecular Formula: C24H23BrN4O4
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.09
• IUPAC Name: 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
• SMILES: O=C1CCN(N2C(=O)c3ccc(CN4CCC(c5ccc(Br)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C24H23BrN4O4/c25-18-4-2-16(3-5-18)17-7-10-27(11-8-17)14-15-1-6-19-20(13-15)23(32)29(22(19)31)28-12-9-21(30)26-24(28)33/h1-6,13,17H,7-12,14H2,(H,26,30,33)
• InChIKey: VQOXHVDVKPJUHD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172611051) is 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CCC(c5ccc(Br)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The InChIKey is VQOXHVDVKPJUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4/c25-18-4-2-16(3-5-18)17-7-10-27(11-8-17)14-15-1-6-19-20(13-15)23(32)29(22(19)31)28-12-9-21(30)26-24(28)33/h1-6,13,17H,7-12,14H2,(H,26,30,33).

What are the key properties of 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 511.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172611051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).