[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

C29H36N2O5 — CID 5239413

IUPAC[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H36N2O5/c1-19(2)21-5-7-22(8-6-21)26-25(27(32)23-9-11-24(12-10-23)36-20(3)4)28(33)29(34)31(26)14-13-30-15-17-35-18-16-30/h5-12,19-20,26,32H,13-18H2,1-4H3
InChIKeyYUANQLKVSOLZQV-UHFFFAOYSA-N
MW492.62 g/mol
LogP1.74
Rot. Bonds8

About [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 5239413) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID5239413
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H36N2O5/c1-19(2)21-5-7-22(8-6-21)26-25(27(32)23-9-11-24(12-10-23)36-20(3)4)28(33)29(34)31(26)14-13-30-15-17-35-18-16-30/h5-12,19-20,26,32H,13-18H2,1-4H3
InChIKeyYUANQLKVSOLZQV-UHFFFAOYSA-N
XLogP1.74
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6376977
[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4976756
[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4921272
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(E)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6246994
[2-(4-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3452058
[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4534812
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230594
(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
(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 [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 5239413) is [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is YUANQLKVSOLZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19(2)21-5-7-22(8-6-21)26-25(27(32)23-9-11-24(12-10-23)36-20(3)4)28(33)29(34)31(26)14-13-30-15-17-35-18-16-30/h5-12,19-20,26,32H,13-18H2,1-4H3.
What are the key properties of [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 492.62 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 5239413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).