1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one

C21H28N5O2+ — CID 57340831

IUPAC1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one
SMILESCn1c(=O)cc(OCc2cn(CC[N+]3(C)CCCCC3)nn2)c2ccccc21
InChIInChI=1S/C21H28N5O2/c1-24-19-9-5-4-8-18(19)20(14-21(24)27)28-16-17-15-25(23-22-17)10-13-26(2)11-6-3-7-12-26/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3/q+1
InChIKeyRKSSIFKKHFJSOU-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.34
Rot. Bonds6

About 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one

1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one (PubChem CID 57340831) has the molecular formula C21H28N5O2+ and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one
PubChem CID57340831
Molecular FormulaC21H28N5O2+
Molecular Weight382.49 g/mol
Exact Mass382.22
IUPAC Name1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one
SMILESCn1c(=O)cc(OCc2cn(CC[N+]3(C)CCCCC3)nn2)c2ccccc21
InChIInChI=1S/C21H28N5O2/c1-24-19-9-5-4-8-18(19)20(14-21(24)27)28-16-17-15-25(23-22-17)10-13-26(2)11-6-3-7-12-26/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3/q+1
InChIKeyRKSSIFKKHFJSOU-UHFFFAOYSA-N
XLogP2.34
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one?
The IUPAC name of 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one (CID 57340831) is 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one.
What is the SMILES notation for 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one?
The canonical SMILES for 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one is Cn1c(=O)cc(OCc2cn(CC[N+]3(C)CCCCC3)nn2)c2ccccc21.
What is the InChIKey of 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one?
The InChIKey is RKSSIFKKHFJSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N5O2/c1-24-19-9-5-4-8-18(19)20(14-21(24)27)28-16-17-15-25(23-22-17)10-13-26(2)11-6-3-7-12-26/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3/q+1.
What are the key properties of 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one?
1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one has a molecular weight of 382.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]triazol-4-yl]methoxy]quinolin-2-one is sourced from PubChem (CID 57340831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).