4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione

C21H25N3O5+2 — CID 4756309

IUPAC4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccc[nH+]c2)C1C(=O)c1ccco1
InChIInChI=1S/C21H23N3O5/c25-19(16-5-2-11-29-16)17-18(15-4-1-6-22-14-15)24(21(27)20(17)26)8-3-7-23-9-12-28-13-10-23/h1-2,4-6,11,14,17-18H,3,7-10,12-13H2/p+2
InChIKeyZEFVJRIOKOUPRD-UHFFFAOYSA-P
MW399.45 g/mol
LogP-0.65
Rot. Bonds7

About 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione

4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione (PubChem CID 4756309) has the molecular formula C21H25N3O5+2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
PubChem CID4756309
Molecular FormulaC21H25N3O5+2
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccc[nH+]c2)C1C(=O)c1ccco1
InChIInChI=1S/C21H23N3O5/c25-19(16-5-2-11-29-16)17-18(15-4-1-6-22-14-15)24(21(27)20(17)26)8-3-7-23-9-12-28-13-10-23/h1-2,4-6,11,14,17-18H,3,7-10,12-13H2/p+2
InChIKeyZEFVJRIOKOUPRD-UHFFFAOYSA-P
XLogP-0.65
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756221
4-(furan-2-carbonyl)-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756283
4-(2,5-dimethylbenzoyl)-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4120453
3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4756305
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757044
5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757038
3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-phenyl-2H-pyrrol-5-one
CID 4756624
5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4756541
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate
CID 4982611
5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-(furan-2-carbonyl)pyrrolidine-2,3-dione
CID 44510473
4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate
CID 3392055

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione (CID 4756309) is 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccc[nH+]c2)C1C(=O)c1ccco1.
What is the InChIKey of 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZEFVJRIOKOUPRD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N3O5/c25-19(16-5-2-11-29-16)17-18(15-4-1-6-22-14-15)24(21(27)20(17)26)8-3-7-23-9-12-28-13-10-23/h1-2,4-6,11,14,17-18H,3,7-10,12-13H2/p+2.
What are the key properties of 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione?
4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione has a molecular weight of 399.45 g/mol, XLogP of -0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4756309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).