7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one

C14H11N3O2 — CID 168502761

IUPAC7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one
SMILESC#CC1CC(=O)N(c2ccc3ccc(=O)[nH]c3n2)C1
InChIInChI=1S/C14H11N3O2/c1-2-9-7-13(19)17(8-9)11-5-3-10-4-6-12(18)16-14(10)15-11/h1,3-6,9H,7-8H2,(H,15,16,18)
InChIKeyXUOSAYFEWPKXJS-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.91
Rot. Bonds1

About 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one

7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one (PubChem CID 168502761) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one
PubChem CID168502761
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one
SMILESC#CC1CC(=O)N(c2ccc3ccc(=O)[nH]c3n2)C1
InChIInChI=1S/C14H11N3O2/c1-2-9-7-13(19)17(8-9)11-5-3-10-4-6-12(18)16-14(10)15-11/h1,3-6,9H,7-8H2,(H,15,16,18)
InChIKeyXUOSAYFEWPKXJS-UHFFFAOYSA-N
XLogP0.91
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidine-3-carboxylic acid
CID 168692180
S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668754
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168500986
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502718
1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502977
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one
CID 168502482
methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 168500771

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one?
The IUPAC name of 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one (CID 168502761) is 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one is C#CC1CC(=O)N(c2ccc3ccc(=O)[nH]c3n2)C1.
What is the InChIKey of 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one?
The InChIKey is XUOSAYFEWPKXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-2-9-7-13(19)17(8-9)11-5-3-10-4-6-12(18)16-14(10)15-11/h1,3-6,9H,7-8H2,(H,15,16,18).
What are the key properties of 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one?
7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one has a molecular weight of 253.26 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 168502761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).