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

C23H23N5O4 — CID 172611076

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

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione (PubChem CID 172611076) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
• PubChem CID: 172611076
• Molecular Formula: C23H23N5O4
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.18
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
• SMILES: O=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H23N5O4/c29-20-8-9-27(23(32)24-20)28-21(30)18-7-6-16(14-19(18)22(28)31)15-25-10-12-26(13-11-25)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,24,29,32)
• InChIKey: XTTCTDDFOAHOHF-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione (CID 172611076) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is XTTCTDDFOAHOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c29-20-8-9-27(23(32)24-20)28-21(30)18-7-6-16(14-19(18)22(28)31)15-25-10-12-26(13-11-25)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,24,29,32).

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

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 433.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 172611076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).