1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C26H25N3O4 — CID 5165601

IUPAC1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H25N3O4/c1-28(2)15-16-29-23(19-7-6-10-21(17-19)33-20-8-4-3-5-9-20)22(25(31)26(29)32)24(30)18-11-13-27-14-12-18/h3-14,17,23,30H,15-16H2,1-2H3
InChIKeyJVLHWVQFJKFZDQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.86
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5165601) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5165601
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H25N3O4/c1-28(2)15-16-29-23(19-7-6-10-21(17-19)33-20-8-4-3-5-9-20)22(25(31)26(29)32)24(30)18-11-13-27-14-12-18/h3-14,17,23,30H,15-16H2,1-2H3
InChIKeyJVLHWVQFJKFZDQ-UHFFFAOYSA-N
XLogP3.86
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
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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Related Compounds

1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 5165598
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6166151
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5389766
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98376072
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 18811782
[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611294
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694201
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4628021
(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082088
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41038989
1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3957110

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 5165601) is 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JVLHWVQFJKFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-28(2)15-16-29-23(19-7-6-10-21(17-19)33-20-8-4-3-5-9-20)22(25(31)26(29)32)24(30)18-11-13-27-14-12-18/h3-14,17,23,30H,15-16H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5165601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).