1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

C23H24N4O4+2 — CID 4750302

IUPAC1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc[nH+]2)c1
InChIInChI=1S/C23H22N4O4/c1-31-17-7-4-6-16(14-17)21(28)19-20(18-8-2-3-9-25-18)27(23(30)22(19)29)12-5-11-26-13-10-24-15-26/h2-4,6-10,13-15,19-20H,5,11-12H2,1H3/p+2
InChIKeyNGOHZEQDGYJENR-UHFFFAOYSA-P
MW420.47 g/mol
LogP1.17
Rot. Bonds8

About 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (PubChem CID 4750302) has the molecular formula C23H24N4O4+2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
PubChem CID4750302
Molecular FormulaC23H24N4O4+2
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc[nH+]2)c1
InChIInChI=1S/C23H22N4O4/c1-31-17-7-4-6-16(14-17)21(28)19-20(18-8-2-3-9-25-18)27(23(30)22(19)29)12-5-11-26-13-10-24-15-26/h2-4,6-10,13-15,19-20H,5,11-12H2,1H3/p+2
InChIKeyNGOHZEQDGYJENR-UHFFFAOYSA-P
XLogP1.17
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4753077
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756811
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 5133971
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754234
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572273
1-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4752919
5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756780
4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753038
(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 6259178
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4753072
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 44660548
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3901758

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (CID 4750302) is 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is COc1cccc(C(=O)C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc[nH+]2)c1.
What is the InChIKey of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The InChIKey is NGOHZEQDGYJENR-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H22N4O4/c1-31-17-7-4-6-16(14-17)21(28)19-20(18-8-2-3-9-25-18)27(23(30)22(19)29)12-5-11-26-13-10-24-15-26/h2-4,6-10,13-15,19-20H,5,11-12H2,1H3/p+2.
What are the key properties of 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione has a molecular weight of 420.47 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4750302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).