(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C23H27N3O3 — CID 6199486

IUPAC(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-3-25(4-2)15-8-16-26-20(17-9-6-5-7-10-17)19(22(28)23(26)29)21(27)18-11-13-24-14-12-18/h5-7,9-14,20,27H,3-4,8,15-16H2,1-2H3/b21-19+
InChIKeyNDRAFBZYAOVJNF-XUTLUUPISA-N
MW393.49 g/mol
LogP3.24
Rot. Bonds8

About (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 6199486) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID6199486
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-3-25(4-2)15-8-16-26-20(17-9-6-5-7-10-17)19(22(28)23(26)29)21(27)18-11-13-24-14-12-18/h5-7,9-14,20,27H,3-4,8,15-16H2,1-2H3/b21-19+
InChIKeyNDRAFBZYAOVJNF-XUTLUUPISA-N
XLogP3.24
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6995488
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
(4E)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6294872
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6295813
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6998238
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 5117157
(5S)-5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 28989828
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1332700
1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5158144
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108617532

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 6199486) is (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1.
What is the InChIKey of (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is NDRAFBZYAOVJNF-XUTLUUPISA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-25(4-2)15-8-16-26-20(17-9-6-5-7-10-17)19(22(28)23(26)29)21(27)18-11-13-24-14-12-18/h5-7,9-14,20,27H,3-4,8,15-16H2,1-2H3/b21-19+.
What are the key properties of (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 393.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 6199486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).