methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H28N4O6 — CID 663278

IUPACmethyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1C
InChIInChI=1S/C24H28N4O6/c1-14-17(15(2)26-19(14)24(32)33-3)21(29)18-20(16-5-4-6-25-13-16)28(23(31)22(18)30)8-7-27-9-11-34-12-10-27/h4-6,13,20,26,29H,7-12H2,1-3H3
InChIKeyYOPUAIOVWRBFMF-UHFFFAOYSA-N
MW468.51 g/mol
LogP1.57
Rot. Bonds6

About methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 663278) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID663278
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Namemethyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1C
InChIInChI=1S/C24H28N4O6/c1-14-17(15(2)26-19(14)24(32)33-3)21(29)18-20(16-5-4-6-25-13-16)28(23(31)22(18)30)8-7-27-9-11-34-12-10-27/h4-6,13,20,26,29H,7-12H2,1-3H3
InChIKeyYOPUAIOVWRBFMF-UHFFFAOYSA-N
XLogP1.57
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-((pyridin-2-ylmethyl)carbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-pyridin-2-ylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733952
ethyl 3,5-dimethyl-4-((pyridin-3-ylmethyl)carbamoyl)-1H-pyrrole-2-carboxylate
CID 5309157
ethyl 3,5-dimethyl-4-[(1-pyridin-2-yl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-1H-pyrrole-2-carboxylate
CID 16191611
methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5389488
Methyl 4-{[4-hydroxy-2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-5-oxo(3-pyr rolin-3-yl)]carbonyl}-3,5-dimethylpyrrole-2-carboxylate
CID 5389610
Methyl 4-{[4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2-(3-pyridyl)(3-pyrrolin-3-yl)]carbonyl}-3,5-dimethylpyrrole-2-carboxylate
CID 5389675
Ethyl 4-{[4-hydroxy-1-(3-morpholin-4-ylpropyl)-5-oxo-2-(3-pyridyl)(3-pyrrolin-3-yl)]carbonyl}-3,5-dimethylpyrrole-2-carboxylate
CID 5389735
ethyl 4-(1-(2-(dimethylamino)ethyl)-4-hydroxy-5-oxo-2-(pyridin-4-yl)-2,5-dihydro-1H-pyrrole-3-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5389814
methyl 4-{[4-hydroxy-1-[3-(4-morpholinyl)propyl]-5-oxo-2-(2-pyridinyl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5739108
US10202378, Example 99a
CID 122452196
US10202378, Example 115
CID 122452326

Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 663278) is methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1C.
What is the InChIKey of methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YOPUAIOVWRBFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-14-17(15(2)26-19(14)24(32)33-3)21(29)18-20(16-5-4-6-25-13-16)28(23(31)22(18)30)8-7-27-9-11-34-12-10-27/h4-6,13,20,26,29H,7-12H2,1-3H3.
What are the key properties of methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 663278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).