ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H33N3O6 — CID 4864296

IUPACethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)c1C
InChIInChI=1S/C27H33N3O6/c1-5-36-27(34)22-17(3)20(18(4)28-22)24(31)21-23(19-8-6-16(2)7-9-19)30(26(33)25(21)32)11-10-29-12-14-35-15-13-29/h6-9,23,28,31H,5,10-15H2,1-4H3
InChIKeyNASZYVWRCFGREC-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.87
Rot. Bonds7

About ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4864296) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4864296
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nameethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)c1C
InChIInChI=1S/C27H33N3O6/c1-5-36-27(34)22-17(3)20(18(4)28-22)24(31)21-23(19-8-6-16(2)7-9-19)30(26(33)25(21)32)11-10-29-12-14-35-15-13-29/h6-9,23,28,31H,5,10-15H2,1-4H3
InChIKeyNASZYVWRCFGREC-UHFFFAOYSA-N
XLogP2.87
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4864307
methyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3383440
ethyl 4-[(E)-[2-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6054519
ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98378140
methyl 4-[(E)-hydroxy-[(2S)-2-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375373
ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4864310
methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3930900
ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3781470
ethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40996760
methyl 4-[(E)-[(2S)-2-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41021936
methyl 4-[(E)-[(2R)-2-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41030843
ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98320686

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4864296) is ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NASZYVWRCFGREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-5-36-27(34)22-17(3)20(18(4)28-22)24(31)21-23(19-8-6-16(2)7-9-19)30(26(33)25(21)32)11-10-29-12-14-35-15-13-29/h6-9,23,28,31H,5,10-15H2,1-4H3.
What are the key properties of ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4864296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).