(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C23H24N4O3 — CID 98386496

IUPAC(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,20,28H,13-14H2,1-3H3/b21-18+/t20-/m0/s1
InChIKeyWJRYZHHFBOMRLD-ASBZNUFUSA-N
MW404.47 g/mol
LogP2.63
Rot. Bonds5

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98386496) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID98386496
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,20,28H,13-14H2,1-3H3/b21-18+/t20-/m0/s1
InChIKeyWJRYZHHFBOMRLD-ASBZNUFUSA-N
XLogP2.63
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.63
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

5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 3612361
(4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6319845
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7081790
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6319843
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 7182724
(4E,5R)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98376250
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98323325
(4E)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6319865
(4E,5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98323236
5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 3670687
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98120510
(4E,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98324447

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 98386496) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is WJRYZHHFBOMRLD-ASBZNUFUSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,20,28H,13-14H2,1-3H3/b21-18+/t20-/m0/s1.
What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 404.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98386496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).