[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate

C31H33N3O5 — CID 4920009

IUPAC[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
SMILESCc1ccccc1COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccnc2)cc1
InChIInChI=1S/C31H33N3O5/c1-22-6-2-3-7-25(22)21-39-26-11-9-23(10-12-26)29(35)27-28(24-8-4-13-32-20-24)34(31(37)30(27)36)15-5-14-33-16-18-38-19-17-33/h2-4,6-13,20,28,35H,5,14-19,21H2,1H3
InChIKeyINOLNEXBSXLWHL-UHFFFAOYSA-N
MW527.62 g/mol
LogP1.50
Rot. Bonds9

About [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate

[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate (PubChem CID 4920009) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
PubChem CID4920009
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
SMILESCc1ccccc1COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccnc2)cc1
InChIInChI=1S/C31H33N3O5/c1-22-6-2-3-7-25(22)21-39-26-11-9-23(10-12-26)29(35)27-28(24-8-4-13-32-20-24)34(31(37)30(27)36)15-5-14-33-16-18-38-19-17-33/h2-4,6-13,20,28,35H,5,14-19,21H2,1H3
InChIKeyINOLNEXBSXLWHL-UHFFFAOYSA-N
XLogP1.50
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate with MolForge

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Related Compounds

(4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
CID 4872589
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
CID 4921041
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
CID 3261453
(4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98381954
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6231086
(E)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 44666324
[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
CID 4977324
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(3-methoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4574748
[2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3437002
(4-ethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(4-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4044215

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate (CID 4920009) is [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate is Cc1ccccc1COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccnc2)cc1.
What is the InChIKey of [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
The InChIKey is INOLNEXBSXLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-22-6-2-3-7-25(22)21-39-26-11-9-23(10-12-26)29(35)27-28(24-8-4-13-32-20-24)34(31(37)30(27)36)15-5-14-33-16-18-38-19-17-33/h2-4,6-13,20,28,35H,5,14-19,21H2,1H3.
What are the key properties of [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate has a molecular weight of 527.62 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4920009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).