[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 octanoate

C32H44FN4O5+ — CID 58337287

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 octanoate

[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 octanoate (PubChem CID 58337287) has the molecular formula C32H44FN4O5+ and a molecular weight of 583.73 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 octanoate.

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 octanoate
• PubChem CID: 58337287
• Molecular Formula: C32H44FN4O5+
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• 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 octanoate
• SMILES: CCCCCCCC(=O)OC[N+]1(CCc2c(C)nc3n(c2=O)CCCC3O)CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C32H44FN4O5/c1-3-4-5-6-7-10-29(39)41-21-37(19-15-25-22(2)34-31-27(38)9-8-16-36(31)32(25)40)17-13-23(14-18-37)30-26-12-11-24(33)20-28(26)42-35-30/h11-12,20,23,27,38H,3-10,13-19,21H2,1-2H3/q+1
• InChIKey: ZFUJOYIOEHBRQH-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 octanoate?

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 octanoate (CID 58337287) 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 octanoate.

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 octanoate?

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 octanoate is CCCCCCCC(=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 octanoate?

The InChIKey is ZFUJOYIOEHBRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN4O5/c1-3-4-5-6-7-10-29(39)41-21-37(19-15-25-22(2)34-31-27(38)9-8-16-36(31)32(25)40)17-13-23(14-18-37)30-26-12-11-24(33)20-28(26)42-35-30/h11-12,20,23,27,38H,3-10,13-19,21H2,1-2H3/q+1.

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 octanoate?

[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 octanoate has a molecular weight of 583.73 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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 octanoate is sourced from PubChem (CID 58337287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).