[4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone

C₅₄H₆₉N₁₂O₈+ — CID 123171654

About [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone

[4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 123171654) has the molecular formula C₅₄H₆₉N₁₂O₈+ and a molecular weight of 1014.22 g/mol. Its IUPAC name is [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
• PubChem CID: 123171654
• Molecular Formula: C₅₄H₆₉N₁₂O₈+
• Molecular Weight: 1014.22 g/mol
• Exact Mass: 1013.54
• IUPAC Name: [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)o[n+](-c4cc(OCC(O)CNC)cc(-c5nc(-c6c(C)noc6C)cc(N6CC7CC6CN7)n5)c4)c3C)c(C)c(N3CCN(C(=O)C4CCOCC4)CC3)n2)c1
• InChI: InChI=1S/C54H69N12O8/c1-31-50(60-51(37-9-8-10-44(20-37)71-29-42(67)26-55-6)61-53(31)63-13-15-64(16-14-63)54(69)36-11-17-70-18-12-36)49-33(3)66(74-35(49)5)40-19-38(21-45(23-40)72-30-43(68)27-56-7)52-58-46(48-32(2)62-73-34(48)4)24-47(59-52)65-28-39-22-41(65)25-57-39/h8-10,19-21,23-24,36,39,41-43,55-57,67-68H,11-18,22,25-30H2,1-7H3/q+1
• InChIKey: XWOJTLKOIWZPBJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 225.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.22
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

The IUPAC name of [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone (CID 123171654) is [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone.

What is the SMILES notation for [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

The canonical SMILES for [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone is CNCC(O)COc1cccc(-c2nc(-c3c(C)o[n+](-c4cc(OCC(O)CNC)cc(-c5nc(-c6c(C)noc6C)cc(N6CC7CC6CN7)n5)c4)c3C)c(C)c(N3CCN(C(=O)C4CCOCC4)CC3)n2)c1.

What is the InChIKey of [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

The InChIKey is XWOJTLKOIWZPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69N12O8/c1-31-50(60-51(37-9-8-10-44(20-37)71-29-42(67)26-55-6)61-53(31)63-13-15-64(16-14-63)54(69)36-11-17-70-18-12-36)49-33(3)66(74-35(49)5)40-19-38(21-45(23-40)72-30-43(68)27-56-7)52-58-46(48-32(2)62-73-34(48)4)24-47(59-52)65-28-39-22-41(65)25-57-39/h8-10,19-21,23-24,36,39,41-43,55-57,67-68H,11-18,22,25-30H2,1-7H3/q+1.

What are the key properties of [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

[4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 1014.22 g/mol, XLogP of 3.88, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[2-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 123171654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123171654 — identifiers, structure, computed properties (public domain)

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