2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C22H32N4O3 — CID 4165402

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 4165402) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
• PubChem CID: 4165402
• Molecular Formula: C22H32N4O3
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.25
• IUPAC Name: 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
• SMILES: COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
• InChI: InChI=1S/C22H32N4O3/c1-29-20-10-3-2-8-18(20)24-16-14-23(15-17-24)11-6-7-13-26-21(27)19-9-4-5-12-25(19)22(26)28/h2-3,8,10,19H,4-7,9,11-17H2,1H3
• InChIKey: NMXMKHRTIDKBIR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 4165402) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1.

What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The InChIKey is NMXMKHRTIDKBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-29-20-10-3-2-8-18(20)24-16-14-23(15-17-24)11-6-7-13-26-21(27)19-9-4-5-12-25(19)22(26)28/h2-3,8,10,19H,4-7,9,11-17H2,1H3.

What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 400.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 4165402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).