methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H31N3O5 — CID 5389522

IUPACmethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-6-27(7-2)13-14-28-21(17-11-9-8-10-12-17)19(23(30)24(28)31)22(29)18-15(3)20(25(32)33-5)26-16(18)4/h8-12,21,26,29H,6-7,13-14H2,1-5H3/b22-19+
InChIKeyWBHCHDRRDIJTOA-ZBJSNUHESA-N
MW453.54 g/mol
LogP3.18
Rot. Bonds8

About methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5389522) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5389522
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Namemethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-6-27(7-2)13-14-28-21(17-11-9-8-10-12-17)19(23(30)24(28)31)22(29)18-15(3)20(25(32)33-5)26-16(18)4/h8-12,21,26,29H,6-7,13-14H2,1-5H3/b22-19+
InChIKeyWBHCHDRRDIJTOA-ZBJSNUHESA-N
XLogP3.18
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5389522) is methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccccc1.
What is the InChIKey of methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WBHCHDRRDIJTOA-ZBJSNUHESA-N. The full InChI is InChI=1S/C25H31N3O5/c1-6-27(7-2)13-14-28-21(17-11-9-8-10-12-17)19(23(30)24(28)31)22(29)18-15(3)20(25(32)33-5)26-16(18)4/h8-12,21,26,29H,6-7,13-14H2,1-5H3/b22-19+.
What are the key properties of methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-[2-(diethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5389522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).