[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate

C30H38FN4O6+ — CID 58337305

About [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate

[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate (PubChem CID 58337305) has the molecular formula C30H38FN4O6+ and a molecular weight of 569.65 g/mol. Its IUPAC name is [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate.

Molecular Properties

• Compound Name: [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate
• PubChem CID: 58337305
• Molecular Formula: C30H38FN4O6+
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate
• SMILES: CC/C=C\COC(=O)OC[N+]1(CCc2c(C)nc3n(c2=O)CCCC3O)CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C30H38FN4O6/c1-3-4-5-17-39-30(38)40-19-35(16-12-23-20(2)32-28-25(36)7-6-13-34(28)29(23)37)14-10-21(11-15-35)27-24-9-8-22(31)18-26(24)41-33-27/h4-5,8-9,18,21,25,36H,3,6-7,10-17,19H2,1-2H3/q+1/b5-4-
• InChIKey: XILKPBGUUSAYCO-PLNGDYQASA-N
• XLogP: 4.67
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate?

The IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate (CID 58337305) is [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate.

What is the SMILES notation for [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate?

The canonical SMILES for [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate is CC/C=C\COC(=O)OC[N+]1(CCc2c(C)nc3n(c2=O)CCCC3O)CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate?

The InChIKey is XILKPBGUUSAYCO-PLNGDYQASA-N. The full InChI is InChI=1S/C30H38FN4O6/c1-3-4-5-17-39-30(38)40-19-35(16-12-23-20(2)32-28-25(36)7-6-13-34(28)29(23)37)14-10-21(11-15-35)27-24-9-8-22(31)18-26(24)41-33-27/h4-5,8-9,18,21,25,36H,3,6-7,10-17,19H2,1-2H3/q+1/b5-4-.

What are the key properties of [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate?

[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate has a molecular weight of 569.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl [(Z)-pent-2-enyl] carbonate is sourced from PubChem (CID 58337305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).