8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

C25H28N6O4 — CID 16898320

About 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione (PubChem CID 16898320) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione.

Molecular Properties

• Compound Name: 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
• PubChem CID: 16898320
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
• SMILES: CCOc1ccc(N2CCn3c2nn(CC(=O)N2CCN(c4ccccc4)CC2)c(=O)c3=O)cc1
• InChI: InChI=1S/C25H28N6O4/c1-2-35-21-10-8-20(9-11-21)29-16-17-30-23(33)24(34)31(26-25(29)30)18-22(32)28-14-12-27(13-15-28)19-6-4-3-5-7-19/h3-11H,2,12-18H2,1H3
• InChIKey: QDRQYCUZAGDDMU-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 92.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?

The IUPAC name of 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione (CID 16898320) is 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione.

What is the SMILES notation for 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?

The canonical SMILES for 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione is CCOc1ccc(N2CCn3c2nn(CC(=O)N2CCN(c4ccccc4)CC2)c(=O)c3=O)cc1.

What is the InChIKey of 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?

The InChIKey is QDRQYCUZAGDDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-2-35-21-10-8-20(9-11-21)29-16-17-30-23(33)24(34)31(26-25(29)30)18-22(32)28-14-12-27(13-15-28)19-6-4-3-5-7-19/h3-11H,2,12-18H2,1H3.

What are the key properties of 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?

8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione has a molecular weight of 476.54 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione is sourced from PubChem (CID 16898320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).