4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C23H20N3O4+ — CID 4753072

IUPAC4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc[nH+]c2)c1
InChIInChI=1S/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/h2-13,19-20H,14H2,1H3/p+1
InChIKeyYKOSKXJSINUHNZ-UHFFFAOYSA-O
MW402.43 g/mol
LogP2.06
Rot. Bonds6

About 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4753072) has the molecular formula C23H20N3O4+ and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4753072
Molecular FormulaC23H20N3O4+
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc[nH+]c2)c1
InChIInChI=1S/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/h2-13,19-20H,14H2,1H3/p+1
InChIKeyYKOSKXJSINUHNZ-UHFFFAOYSA-O
XLogP2.06
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
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-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753039
4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753038
1-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4752919
5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 91897538
5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4757900
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758574
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3702877
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5438747
5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4754908
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4753077
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6142292
5-(4-fluorophenyl)-4-(furan-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4747622

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4753072) is 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc[nH+]c2)c1.
What is the InChIKey of 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YKOSKXJSINUHNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/h2-13,19-20H,14H2,1H3/p+1.
What are the key properties of 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 402.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4753072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).