1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one

C17H22N4O3 — CID 126839025

IUPAC1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one
SMILESCN1CCC(CNc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1
InChIInChI=1S/C17H22N4O3/c1-19-9-7-12(8-10-19)11-18-15-13-5-3-4-6-14(13)20(2)17(22)16(15)21(23)24/h3-6,12,18H,7-11H2,1-2H3
InChIKeyRZBUUSUMYLFPNO-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.20
Rot. Bonds4

About 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one

1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one (PubChem CID 126839025) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one
PubChem CID126839025
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one
SMILESCN1CCC(CNc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1
InChIInChI=1S/C17H22N4O3/c1-19-9-7-12(8-10-19)11-18-15-13-5-3-4-6-14(13)20(2)17(22)16(15)21(23)24/h3-6,12,18H,7-11H2,1-2H3
InChIKeyRZBUUSUMYLFPNO-UHFFFAOYSA-N
XLogP2.20
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one?
The IUPAC name of 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one (CID 126839025) is 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one.
What is the SMILES notation for 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one?
The canonical SMILES for 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one is CN1CCC(CNc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1.
What is the InChIKey of 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one?
The InChIKey is RZBUUSUMYLFPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-19-9-7-12(8-10-19)11-18-15-13-5-3-4-6-14(13)20(2)17(22)16(15)21(23)24/h3-6,12,18H,7-11H2,1-2H3.
What are the key properties of 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one?
1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one has a molecular weight of 330.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one is sourced from PubChem (CID 126839025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).