1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one

C16H19N3O3 — CID 85470500

IUPAC1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)c1c[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C16H19N3O3/c20-16(8-11-17-9-4-1-5-10-17)15-12-18(21)13-6-2-3-7-14(13)19(15)22/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyFQGFBWMHYOMMQD-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.96
Rot. Bonds4

About 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one

1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one (PubChem CID 85470500) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one
PubChem CID85470500
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)c1c[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C16H19N3O3/c20-16(8-11-17-9-4-1-5-10-17)15-12-18(21)13-6-2-3-7-14(13)19(15)22/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyFQGFBWMHYOMMQD-UHFFFAOYSA-N
XLogP1.96
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one (CID 85470500) is 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one is O=C(CCN1CCCCC1)c1c[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one?
The InChIKey is FQGFBWMHYOMMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-16(8-11-17-9-4-1-5-10-17)15-12-18(21)13-6-2-3-7-14(13)19(15)22/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one?
1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one has a molecular weight of 301.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 85470500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).