5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H28N4O3 — CID 3398534

IUPAC5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H28N4O3/c1-18-24(32-15-6-5-9-22(32)31-18)26(34)23-25(20-10-12-21(13-11-20)29(2,3)4)33(28(36)27(23)35)17-19-8-7-14-30-16-19/h5-16,25,34H,17H2,1-4H3
InChIKeyHXLILRHUUSRHIL-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.96
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3398534) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3398534
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H28N4O3/c1-18-24(32-15-6-5-9-22(32)31-18)26(34)23-25(20-10-12-21(13-11-20)29(2,3)4)33(28(36)27(23)35)17-19-8-7-14-30-16-19/h5-16,25,34H,17H2,1-4H3
InChIKeyHXLILRHUUSRHIL-UHFFFAOYSA-N
XLogP4.96
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.96
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-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4695963
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4695828
1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4695959
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822
1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4695956
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6188580
(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
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4695839
(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
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4695835
5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5132274

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3398534) is 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HXLILRHUUSRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-18-24(32-15-6-5-9-22(32)31-18)26(34)23-25(20-10-12-21(13-11-20)29(2,3)4)33(28(36)27(23)35)17-19-8-7-14-30-16-19/h5-16,25,34H,17H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 480.57 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3398534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).