propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate

C24H34N4O4 — CID 10503361

About propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate

propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate (PubChem CID 10503361) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate
• PubChem CID: 10503361
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate
• SMILES: CCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
• InChI: InChI=1S/C24H34N4O4/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-7-13-28-22(29)21-10-5-6-12-27(21)24(28)31/h3-4,8-9,21H,2,5-7,10-18H2,1H3
• InChIKey: PJNVZRIKRVAABG-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 73.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate?

The IUPAC name of propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate (CID 10503361) is propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate.

What is the SMILES notation for propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate?

The canonical SMILES for propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate is CCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.

What is the InChIKey of propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate?

The InChIKey is PJNVZRIKRVAABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-7-13-28-22(29)21-10-5-6-12-27(21)24(28)31/h3-4,8-9,21H,2,5-7,10-18H2,1H3.

What are the key properties of propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate?

propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate has a molecular weight of 442.56 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 10503361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).