4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C29H31N2O5+ — CID 4757044

IUPAC4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H30N2O5/c1-35-22-12-10-21(11-13-22)27(32)25-26(24-9-4-7-20-6-2-3-8-23(20)24)31(29(34)28(25)33)15-5-14-30-16-18-36-19-17-30/h2-4,6-13,25-26H,5,14-19H2,1H3/p+1
InChIKeyMBXAMOYXQBOPNG-UHFFFAOYSA-O
MW487.58 g/mol
LogP2.11
Rot. Bonds8

About 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 4757044) has the molecular formula C29H31N2O5+ and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID4757044
Molecular FormulaC29H31N2O5+
Molecular Weight487.58 g/mol
Exact Mass487.22
IUPAC Name4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H30N2O5/c1-35-22-12-10-21(11-13-22)27(32)25-26(24-9-4-7-20-6-2-3-8-23(20)24)31(29(34)28(25)33)15-5-14-30-16-18-36-19-17-30/h2-4,6-13,25-26H,5,14-19H2,1H3/p+1
InChIKeyMBXAMOYXQBOPNG-UHFFFAOYSA-O
XLogP2.11
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.11
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

5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757038
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757045
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4757694
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758438
4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756221
4-(4-chlorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 4228512
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
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
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 4757044) is 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc3ccccc23)cc1.
What is the InChIKey of 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is MBXAMOYXQBOPNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O5/c1-35-22-12-10-21(11-13-22)27(32)25-26(24-9-4-7-20-6-2-3-8-23(20)24)31(29(34)28(25)33)15-5-14-30-16-18-36-19-17-30/h2-4,6-13,25-26H,5,14-19H2,1H3/p+1.
What are the key properties of 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 487.58 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4757044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).