3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile

C25H17N3O — CID 22268242

IUPAC3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc3cc(C#CCc4ccccc4)ncc3cc2=O)c1
InChIInChI=1S/C25H17N3O/c26-15-20-9-4-10-21(12-20)17-28-18-23-13-24(27-16-22(23)14-25(28)29)11-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-10,12-14,16,18H,8,17H2
InChIKeyVWWBSYYYSDYSQK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.91
Rot. Bonds3

About 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile

3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile (PubChem CID 22268242) has the molecular formula C25H17N3O and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile
PubChem CID22268242
Molecular FormulaC25H17N3O
Molecular Weight375.43 g/mol
Exact Mass375.14
IUPAC Name3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc3cc(C#CCc4ccccc4)ncc3cc2=O)c1
InChIInChI=1S/C25H17N3O/c26-15-20-9-4-10-21(12-20)17-28-18-23-13-24(27-16-22(23)14-25(28)29)11-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-10,12-14,16,18H,8,17H2
InChIKeyVWWBSYYYSDYSQK-UHFFFAOYSA-N
XLogP3.91
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one
CID 22268228
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid
CID 22268236
N,N-dibenzyl-1-[(3-cyanophenyl)methyl]-6-oxopyridine-3-sulfonamide
CID 25466968
3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 61071786
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 66423584

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile (CID 22268242) is 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cc3cc(C#CCc4ccccc4)ncc3cc2=O)c1.
What is the InChIKey of 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile?
The InChIKey is VWWBSYYYSDYSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O/c26-15-20-9-4-10-21(12-20)17-28-18-23-13-24(27-16-22(23)14-25(28)29)11-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-10,12-14,16,18H,8,17H2.
What are the key properties of 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile?
3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2,6-naphthyridin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 22268242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).