3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one

C17H19N3O2 — CID 164998222

IUPAC3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2ncccc2[nH]c1=O
InChIInChI=1S/C17H19N3O2/c1-4-12-15(20-10-7-17(2,22-3)8-11-20)14-13(19-16(12)21)6-5-9-18-14/h1,5-6,9H,7-8,10-11H2,2-3H3,(H,19,21)
InChIKeyHRFCWZQESHEYGZ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.91
Rot. Bonds2

About 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one

3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one (PubChem CID 164998222) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one
PubChem CID164998222
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2ncccc2[nH]c1=O
InChIInChI=1S/C17H19N3O2/c1-4-12-15(20-10-7-17(2,22-3)8-11-20)14-13(19-16(12)21)6-5-9-18-14/h1,5-6,9H,7-8,10-11H2,2-3H3,(H,19,21)
InChIKeyHRFCWZQESHEYGZ-UHFFFAOYSA-N
XLogP1.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one?
The IUPAC name of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one (CID 164998222) is 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one is C#Cc1c(N2CCC(C)(OC)CC2)c2ncccc2[nH]c1=O.
What is the InChIKey of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one?
The InChIKey is HRFCWZQESHEYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-4-12-15(20-10-7-17(2,22-3)8-11-20)14-13(19-16(12)21)6-5-9-18-14/h1,5-6,9H,7-8,10-11H2,2-3H3,(H,19,21).
What are the key properties of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one?
3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one has a molecular weight of 297.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 164998222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).