2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one

C20H20N2O — CID 71767116

IUPAC2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
SMILESCC(C)C(=O)N1CCc2ncc(C#Cc3ccccc3)cc2C1
InChIInChI=1S/C20H20N2O/c1-15(2)20(23)22-11-10-19-18(14-22)12-17(13-21-19)9-8-16-6-4-3-5-7-16/h3-7,12-13,15H,10-11,14H2,1-2H3
InChIKeyQJLSKCQUISEYQG-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.02
Rot. Bonds1

About 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one

2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one (PubChem CID 71767116) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
PubChem CID71767116
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
SMILESCC(C)C(=O)N1CCc2ncc(C#Cc3ccccc3)cc2C1
InChIInChI=1S/C20H20N2O/c1-15(2)20(23)22-11-10-19-18(14-22)12-17(13-21-19)9-8-16-6-4-3-5-7-16/h3-7,12-13,15H,10-11,14H2,1-2H3
InChIKeyQJLSKCQUISEYQG-UHFFFAOYSA-N
XLogP3.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one (CID 71767116) is 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one is CC(C)C(=O)N1CCc2ncc(C#Cc3ccccc3)cc2C1.
What is the InChIKey of 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one?
The InChIKey is QJLSKCQUISEYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-15(2)20(23)22-11-10-19-18(14-22)12-17(13-21-19)9-8-16-6-4-3-5-7-16/h3-7,12-13,15H,10-11,14H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one?
2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one has a molecular weight of 304.39 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-phenylethynyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one is sourced from PubChem (CID 71767116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).