5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C22H29N3O2 — CID 177199510

IUPAC5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCn1cc(C(C)(C)C)cc1C=C1C(=O)N(CC)C(=O)C(C#N)=C1C
InChIInChI=1S/C22H29N3O2/c1-7-9-10-24-14-16(22(4,5)6)11-17(24)12-18-15(3)19(13-23)21(27)25(8-2)20(18)26/h11-12,14H,7-10H2,1-6H3
InChIKeyQYSJSEGDQJMRGH-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.20
Rot. Bonds5

About 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 177199510) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID177199510
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCn1cc(C(C)(C)C)cc1C=C1C(=O)N(CC)C(=O)C(C#N)=C1C
InChIInChI=1S/C22H29N3O2/c1-7-9-10-24-14-16(22(4,5)6)11-17(24)12-18-15(3)19(13-23)21(27)25(8-2)20(18)26/h11-12,14H,7-10H2,1-6H3
InChIKeyQYSJSEGDQJMRGH-UHFFFAOYSA-N
XLogP4.20
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 177199510) is 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCn1cc(C(C)(C)C)cc1C=C1C(=O)N(CC)C(=O)C(C#N)=C1C.
What is the InChIKey of 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is QYSJSEGDQJMRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-7-9-10-24-14-16(22(4,5)6)11-17(24)12-18-15(3)19(13-23)21(27)25(8-2)20(18)26/h11-12,14H,7-10H2,1-6H3.
What are the key properties of 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 367.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyl-4-tert-butylpyrrol-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 177199510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).