(5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C25H24N4O6 — CID 50884861

IUPAC(5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCO)C(=O)/C1=C/c1ccc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C25H24N4O6/c1-16-19(24(31)28(11-12-30)25(32)20(16)15-26)14-18-6-8-23(35-18)17-5-7-21(22(13-17)29(33)34)27-9-3-2-4-10-27/h5-8,13-14,30H,2-4,9-12H2,1H3/b19-14+
InChIKeyDLAFGENAUNFGDY-XMHGGMMESA-N
MW476.49 g/mol
LogP3.43
Rot. Bonds6

About (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 50884861) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID50884861
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name(5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCO)C(=O)/C1=C/c1ccc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C25H24N4O6/c1-16-19(24(31)28(11-12-30)25(32)20(16)15-26)14-18-6-8-23(35-18)17-5-7-21(22(13-17)29(33)34)27-9-3-2-4-10-27/h5-8,13-14,30H,2-4,9-12H2,1H3/b19-14+
InChIKeyDLAFGENAUNFGDY-XMHGGMMESA-N
XLogP3.43
TPSA140.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887495
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 6115571
(5E)-1-(2-hydroxypropyl)-4-methyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50884298
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885414
1,4-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 1135088
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50883817
diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 50886622
(5Z)-1-ethyl-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885716
(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 21230302
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
(5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111948

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 50884861) is (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=C/c1ccc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)o1.
What is the InChIKey of (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is DLAFGENAUNFGDY-XMHGGMMESA-N. The full InChI is InChI=1S/C25H24N4O6/c1-16-19(24(31)28(11-12-30)25(32)20(16)15-26)14-18-6-8-23(35-18)17-5-7-21(22(13-17)29(33)34)27-9-3-2-4-10-27/h5-8,13-14,30H,2-4,9-12H2,1H3/b19-14+.
What are the key properties of (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 476.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 50884861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).