3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride

C₄₈H₅₉Cl₃N₁₀O₇ — CID 158620807

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride (PubChem CID 158620807) has the molecular formula C₄₈H₅₉Cl₃N₁₀O₇ and a molecular weight of 994.42 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride
• PubChem CID: 158620807
• Molecular Formula: C₄₈H₅₉Cl₃N₁₀O₇
• Molecular Weight: 994.42 g/mol
• Exact Mass: 992.36
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride
• SMILES: COc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1.COc1cncc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.Cl.ClCl
• InChI: InChI=1S/C24H29N5O4.C24H29N5O3.Cl2.ClH/c1-16(30)27-9-7-17(8-10-27)13-29-22(31)24(2,26-23(29)25)20-6-4-5-18(11-20)19-12-21(33-3)15-28(32)14-19;1-16(30)28-9-7-17(8-10-28)15-29-22(31)24(2,27-23(29)25)20-6-4-5-18(11-20)19-12-21(32-3)14-26-13-19;1-2;/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26);4-6,11-14,17H,7-10,15H2,1-3H3,(H2,25,27);;1H
• InChIKey: NXIYOHJFMYBNFN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 216.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.42
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride (CID 158620807) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride is COc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1.COc1cncc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.Cl.ClCl.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride?

The InChIKey is NXIYOHJFMYBNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4.C24H29N5O3.Cl2.ClH/c1-16(30)27-9-7-17(8-10-27)13-29-22(31)24(2,26-23(29)25)20-6-4-5-18(11-20)19-12-21(33-3)15-28(32)14-19;1-16(30)28-9-7-17(8-10-28)15-29-22(31)24(2,27-23(29)25)20-6-4-5-18(11-20)19-12-21(32-3)14-26-13-19;1-2;/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26);4-6,11-14,17H,7-10,15H2,1-3H3,(H2,25,27);;1H.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride has a molecular weight of 994.42 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride is sourced from PubChem (CID 158620807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158620807 — identifiers, structure, computed properties (public domain)

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