4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one

C15H13N3O — CID 168501821

IUPAC4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc3nccnc3c2)C1
InChIInChI=1S/C15H13N3O/c1-2-11-8-15(19)18(9-11)10-12-3-4-13-14(7-12)17-6-5-16-13/h1,3-7,11H,8-10H2
InChIKeyOPKBMBUVASRGEB-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.61
Rot. Bonds2

About 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one

4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one (PubChem CID 168501821) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
PubChem CID168501821
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc3nccnc3c2)C1
InChIInChI=1S/C15H13N3O/c1-2-11-8-15(19)18(9-11)10-12-3-4-13-14(7-12)17-6-5-16-13/h1,3-7,11H,8-10H2
InChIKeyOPKBMBUVASRGEB-UHFFFAOYSA-N
XLogP1.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168685460
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168501809
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501641
4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one
CID 168501873
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one (CID 168501821) is 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one is C#CC1CC(=O)N(Cc2ccc3nccnc3c2)C1.
What is the InChIKey of 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one?
The InChIKey is OPKBMBUVASRGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-2-11-8-15(19)18(9-11)10-12-3-4-13-14(7-12)17-6-5-16-13/h1,3-7,11H,8-10H2.
What are the key properties of 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one?
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one has a molecular weight of 251.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168501821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).