[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide

C32H44FIN4O4 — CID 53308276

About [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide

[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide (PubChem CID 53308276) has the molecular formula C32H44FIN4O4 and a molecular weight of 694.63 g/mol. Its IUPAC name is [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide.

Molecular Properties

• Compound Name: [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide
• PubChem CID: 53308276
• Molecular Formula: C32H44FIN4O4
• Molecular Weight: 694.63 g/mol
• Exact Mass: 694.24
• IUPAC Name: [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide
• SMILES: CCCC(CCC)C(=O)OC[N+]1(CCc2c(C)nc3n(c2=O)CCCC3)CCC(c2noc3cc(F)ccc23)CC1.[I-]
• InChI: InChI=1S/C32H44FN4O4.HI/c1-4-8-24(9-5-2)32(39)40-21-37(19-15-26-22(3)34-29-10-6-7-16-36(29)31(26)38)17-13-23(14-18-37)30-27-12-11-25(33)20-28(27)41-35-30;/h11-12,20,23-24H,4-10,13-19,21H2,1-3H3;1H/q+1;/p-1
• InChIKey: BEGCDKHWRPHVGQ-UHFFFAOYSA-M
• XLogP: 2.83
• TPSA: 87.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide?

The IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide (CID 53308276) is [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide.

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

The canonical SMILES for [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide is CCCC(CCC)C(=O)OC[N+]1(CCc2c(C)nc3n(c2=O)CCCC3)CCC(c2noc3cc(F)ccc23)CC1.[I-].

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

The InChIKey is BEGCDKHWRPHVGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H44FN4O4.HI/c1-4-8-24(9-5-2)32(39)40-21-37(19-15-26-22(3)34-29-10-6-7-16-36(29)31(26)38)17-13-23(14-18-37)30-27-12-11-25(33)20-28(27)41-35-30;/h11-12,20,23-24H,4-10,13-19,21H2,1-3H3;1H/q+1;/p-1.

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

[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide has a molecular weight of 694.63 g/mol, XLogP of 2.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide is sourced from PubChem (CID 53308276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).