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

C27H33N3O5 — CID 4872589

IUPAC(4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccnc2)cc1
InChIInChI=1S/C27H33N3O5/c1-2-3-16-35-22-9-7-20(8-10-22)25(31)23-24(21-6-4-11-28-19-21)30(27(33)26(23)32)13-5-12-29-14-17-34-18-15-29/h4,6-11,19,24,31H,2-3,5,12-18H2,1H3
InChIKeyBATCPENPYZXHMA-UHFFFAOYSA-N
MW479.58 g/mol
LogP0.79
Rot. Bonds10

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

(4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate (PubChem CID 4872589) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
PubChem CID4872589
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccnc2)cc1
InChIInChI=1S/C27H33N3O5/c1-2-3-16-35-22-9-7-20(8-10-22)25(31)23-24(21-6-4-11-28-19-21)30(27(33)26(23)32)13-5-12-29-14-17-34-18-15-29/h4,6-11,19,24,31H,2-3,5,12-18H2,1H3
InChIKeyBATCPENPYZXHMA-UHFFFAOYSA-N
XLogP0.79
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
CID 4920009
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6230079
[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4534812
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 3315287
(4-ethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(4-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4044215
(4E,5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98380789
(3-methoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4574748
(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-ethylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3919352
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate (CID 4872589) is (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate is CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccnc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
The InChIKey is BATCPENPYZXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-2-3-16-35-22-9-7-20(8-10-22)25(31)23-24(21-6-4-11-28-19-21)30(27(33)26(23)32)13-5-12-29-14-17-34-18-15-29/h4,6-11,19,24,31H,2-3,5,12-18H2,1H3.
What are the key properties of (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate?
(4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate has a molecular weight of 479.58 g/mol, XLogP of 0.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4872589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).