ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one

C27H30N4O4 — CID 144793898

IUPACethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2cc(-c3cnccn3)cc(C(=O)OCC)n2)c1.CC.CN1CCC(O)C1=O
InChIInChI=1S/C20H15N3O2.C5H9NO2.C2H6/c1-3-14-6-5-7-15(10-14)17-11-16(19-13-21-8-9-22-19)12-18(23-17)20(24)25-4-2;1-6-3-2-4(7)5(6)8;1-2/h1,5-13H,4H2,2H3;4,7H,2-3H2,1H3;1-2H3
InChIKeyJBCSPZHRVHOZMO-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.60
Rot. Bonds4

About ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one

ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 144793898) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID144793898
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Nameethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2cc(-c3cnccn3)cc(C(=O)OCC)n2)c1.CC.CN1CCC(O)C1=O
InChIInChI=1S/C20H15N3O2.C5H9NO2.C2H6/c1-3-14-6-5-7-15(10-14)17-11-16(19-13-21-8-9-22-19)12-18(23-17)20(24)25-4-2;1-6-3-2-4(7)5(6)8;1-2/h1,5-13H,4H2,2H3;4,7H,2-3H2,1H3;1-2H3
InChIKeyJBCSPZHRVHOZMO-UHFFFAOYSA-N
XLogP3.60
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

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ethyl 6-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-4-(trifluoromethyl)pyridine-2-carboxylate
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CID 117902055
Ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
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Methyl 6-[2-(4-fluorophenyl)morpholine-4-carbonyl]pyridine-3-carboxylate
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methyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxypropyl)pyrazine-2-carboxylate
CID 157925280
ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one (CID 144793898) is ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2cc(-c3cnccn3)cc(C(=O)OCC)n2)c1.CC.CN1CCC(O)C1=O.
What is the InChIKey of ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is JBCSPZHRVHOZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.C5H9NO2.C2H6/c1-3-14-6-5-7-15(10-14)17-11-16(19-13-21-8-9-22-19)12-18(23-17)20(24)25-4-2;1-6-3-2-4(7)5(6)8;1-2/h1,5-13H,4H2,2H3;4,7H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 474.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-(3-ethynylphenyl)-4-pyrazin-2-ylpyridine-2-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 144793898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).