2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride

C21H31ClN4O2 — CID 52941712

About 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride

2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride (PubChem CID 52941712) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
• PubChem CID: 52941712
• Molecular Formula: C21H31ClN4O2
• Molecular Weight: 406.96 g/mol
• Exact Mass: 406.21
• IUPAC Name: 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
• SMILES: Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
• InChI: InChI=1S/C21H30N4O2.ClH/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-6-12-25-20(26)19-9-4-5-11-24(19)21(25)27;/h2-3,7-8,19H,4-6,9-16H2,1H3;1H
• InChIKey: WSQFEZRRWXKZDI-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.96
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride (CID 52941712) is 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride.

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

The canonical SMILES for 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride is Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.Cl.

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

The InChIKey is WSQFEZRRWXKZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-6-12-25-20(26)19-9-4-5-11-24(19)21(25)27;/h2-3,7-8,19H,4-6,9-16H2,1H3;1H.

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

2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride is sourced from PubChem (CID 52941712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).