[3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate

C29H37FN4O5 — CID 88926304

About [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate

[3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate (PubChem CID 88926304) has the molecular formula C29H37FN4O5 and a molecular weight of 540.64 g/mol. Its IUPAC name is [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate.

Molecular Properties

• Compound Name: [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate
• PubChem CID: 88926304
• Molecular Formula: C29H37FN4O5
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.27
• IUPAC Name: [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate
• SMILES: C=C(c1ccc(F)cc1ON)C1CCN(CCc2c(C)nc3n(c2=O)CCCC3OC(=O)CCCC=O)CC1
• InChI: InChI=1S/C29H37FN4O5/c1-19(23-9-8-22(30)18-26(23)39-31)21-10-14-33(15-11-21)16-12-24-20(2)32-28-25(6-5-13-34(28)29(24)37)38-27(36)7-3-4-17-35/h8-9,17-18,21,25H,1,3-7,10-16,31H2,2H3
• InChIKey: ASODTOPZCUEZSS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate?

The IUPAC name of [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate (CID 88926304) is [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate.

What is the SMILES notation for [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate?

The canonical SMILES for [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate is C=C(c1ccc(F)cc1ON)C1CCN(CCc2c(C)nc3n(c2=O)CCCC3OC(=O)CCCC=O)CC1.

What is the InChIKey of [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate?

The InChIKey is ASODTOPZCUEZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O5/c1-19(23-9-8-22(30)18-26(23)39-31)21-10-14-33(15-11-21)16-12-24-20(2)32-28-25(6-5-13-34(28)29(24)37)38-27(36)7-3-4-17-35/h8-9,17-18,21,25H,1,3-7,10-16,31H2,2H3.

What are the key properties of [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate?

[3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate has a molecular weight of 540.64 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate is sourced from PubChem (CID 88926304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).