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

C26H31N3O7 — CID 6044595

IUPACmethyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)c1C
InChIInChI=1S/C26H31N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-7-5-6-8-18(17)34-3)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,22,27,30H,9-14H2,1-4H3/b23-20-
InChIKeyCRAYPVCUEHYCRV-ATJXCDBQSA-N
MW497.55 g/mol
LogP2.18
Rot. Bonds7

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

methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 6044595) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID6044595
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Namemethyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)c1C
InChIInChI=1S/C26H31N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-7-5-6-8-18(17)34-3)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,22,27,30H,9-14H2,1-4H3/b23-20-
InChIKeyCRAYPVCUEHYCRV-ATJXCDBQSA-N
XLogP2.18
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.18
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-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

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-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98314577
methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6318256
methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4288540
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
methyl 4-[(E)-[(2R)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98323210
methyl 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98323212
methyl 4-[[1-[3-(dimethylamino)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3823241
ethyl 4-[(E)-[2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6221200
methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98319069
methyl 4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98322992
methyl 4-[[2-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3688081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 6044595) is methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)c1C.
What is the InChIKey of methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CRAYPVCUEHYCRV-ATJXCDBQSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-7-5-6-8-18(17)34-3)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,22,27,30H,9-14H2,1-4H3/b23-20-.
What are the key properties of methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6044595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).