1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C21H20N4O4 — CID 73458390

IUPAC1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(C)c(C=CC=C2C(=O)N(CC)C(=O)C(C#N)=C2C)c(=O)n(CC)c1O
InChIInChI=1S/C21H20N4O4/c1-6-24-18(26)14(12(3)16(11-22)20(24)28)9-8-10-15-13(4)17(23-5)21(29)25(7-2)19(15)27/h8-10,29H,6-7H2,1-4H3
InChIKeyCXGRVIRAYVEXOW-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.60
Rot. Bonds4

About 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 73458390) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID73458390
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(C)c(C=CC=C2C(=O)N(CC)C(=O)C(C#N)=C2C)c(=O)n(CC)c1O
InChIInChI=1S/C21H20N4O4/c1-6-24-18(26)14(12(3)16(11-22)20(24)28)9-8-10-15-13(4)17(23-5)21(29)25(7-2)19(15)27/h8-10,29H,6-7H2,1-4H3
InChIKeyCXGRVIRAYVEXOW-UHFFFAOYSA-N
XLogP2.60
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
CID 88974410
(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 177199523
1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 177199526
5-[(2E,4E)-5-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10139620
5-[(2E,4E,6E)-7-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22967665
(5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 58473487
6-hydroxy-5-[3-[6-hydroxy-5-isocyano-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]propa-1,2-dienyl]-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 91274603
1-ethyl-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 50888652
1-ethyl-6-hydroxy-5-isocyano-4-methylpyridin-2-one
CID 54115610
5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium
CID 159211085
1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 90749934
5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 177199510

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 73458390) is 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]c1c(C)c(C=CC=C2C(=O)N(CC)C(=O)C(C#N)=C2C)c(=O)n(CC)c1O.
What is the InChIKey of 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is CXGRVIRAYVEXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-6-24-18(26)14(12(3)16(11-22)20(24)28)9-8-10-15-13(4)17(23-5)21(29)25(7-2)19(15)27/h8-10,29H,6-7H2,1-4H3.
What are the key properties of 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 392.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[3-(1-ethyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 73458390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).