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

C24H29N5O4 — CID 59262458

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one
SMILESCOc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1
InChIInChI=1S/C24H29N5O4/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/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26)
InChIKeyJJQUWBCPYHRUKN-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.63
Rot. Bonds5

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-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one (PubChem CID 59262458) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 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.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one
PubChem CID59262458
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one
SMILESCOc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1
InChIInChI=1S/C24H29N5O4/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/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26)
InChIKeyJJQUWBCPYHRUKN-UHFFFAOYSA-N
XLogP1.63
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 59262458) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one.
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?
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 is COc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1.
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?
The InChIKey is JJQUWBCPYHRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/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/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26).
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-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one has a molecular weight of 451.53 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59262458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).