(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H31N3O4 — CID 98287160

IUPAC(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1
InChIInChI=1S/C25H31N3O4/c1-17(2)16-32-20-8-6-19(7-9-20)23(29)21-22(18-10-12-26-13-11-18)28(25(31)24(21)30)15-5-14-27(3)4/h6-13,17,22,29H,5,14-16H2,1-4H3/b23-21+/t22-/m0/s1
InChIKeyYKCLDJRAXKGKEX-MOBKVPTQSA-N
MW437.54 g/mol
LogP3.49
Rot. Bonds9

About (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 98287160) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID98287160
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1
InChIInChI=1S/C25H31N3O4/c1-17(2)16-32-20-8-6-19(7-9-20)23(29)21-22(18-10-12-26-13-11-18)28(25(31)24(21)30)15-5-14-27(3)4/h6-13,17,22,29H,5,14-16H2,1-4H3/b23-21+/t22-/m0/s1
InChIKeyYKCLDJRAXKGKEX-MOBKVPTQSA-N
XLogP3.49
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.49
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

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98287133
(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 28947869
(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-(4-prop-2-enoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40631127
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40984226
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1281527
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4537104
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3959577
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98287026
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3967591
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287092
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2918811

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 98287160) is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1.
What is the InChIKey of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is YKCLDJRAXKGKEX-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17(2)16-32-20-8-6-19(7-9-20)23(29)21-22(18-10-12-26-13-11-18)28(25(31)24(21)30)15-5-14-27(3)4/h6-13,17,22,29H,5,14-16H2,1-4H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98287160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).