4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C24H28N3O5+ — CID 4758476

IUPAC4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccncc2)cc1C
InChIInChI=1S/C24H27N3O5/c1-16-15-18(3-4-19(16)31-2)22(28)20-21(17-5-7-25-8-6-17)27(24(30)23(20)29)10-9-26-11-13-32-14-12-26/h3-8,15,20-21H,9-14H2,1-2H3/p+1
InChIKeyYRXLRLUCQLMLTN-UHFFFAOYSA-O
MW438.50 g/mol
LogP0.27
Rot. Bonds7

About 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 4758476) has the molecular formula C24H28N3O5+ and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID4758476
Molecular FormulaC24H28N3O5+
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccncc2)cc1C
InChIInChI=1S/C24H27N3O5/c1-16-15-18(3-4-19(16)31-2)22(28)20-21(17-5-7-25-8-6-17)27(24(30)23(20)29)10-9-26-11-13-32-14-12-26/h3-8,15,20-21H,9-14H2,1-2H3/p+1
InChIKeyYRXLRLUCQLMLTN-UHFFFAOYSA-O
XLogP0.27
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758438
4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758399
5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4758387
5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4757694
5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4756541
4-(4-chlorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 4228512
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
2-[2-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758517
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
CID 4757121
4-(2,5-dimethylbenzoyl)-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4120453

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 4758476) is 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccncc2)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is YRXLRLUCQLMLTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O5/c1-16-15-18(3-4-19(16)31-2)22(28)20-21(17-5-7-25-8-6-17)27(24(30)23(20)29)10-9-26-11-13-32-14-12-26/h3-8,15,20-21H,9-14H2,1-2H3/p+1.
What are the key properties of 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 438.50 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4758476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).