5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide

C14H19ClN3O3+ — CID 153397963

IUPAC5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide
SMILESCCn1cc(NC(=O)C2CCC(Cl)C(C)[N+]2=O)ccc1=O
InChIInChI=1S/C14H18ClN3O3/c1-3-17-8-10(4-7-13(17)19)16-14(20)12-6-5-11(15)9(2)18(12)21/h4,7-9,11-12H,3,5-6H2,1-2H3/p+1
InChIKeyUKGLVCKZBWLTMP-UHFFFAOYSA-O
MW312.78 g/mol
LogP1.74
Rot. Bonds3

About 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide

5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide (PubChem CID 153397963) has the molecular formula C14H19ClN3O3+ and a molecular weight of 312.78 g/mol. Its IUPAC name is 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide
PubChem CID153397963
Molecular FormulaC14H19ClN3O3+
Molecular Weight312.78 g/mol
Exact Mass312.11
IUPAC Name5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide
SMILESCCn1cc(NC(=O)C2CCC(Cl)C(C)[N+]2=O)ccc1=O
InChIInChI=1S/C14H18ClN3O3/c1-3-17-8-10(4-7-13(17)19)16-14(20)12-6-5-11(15)9(2)18(12)21/h4,7-9,11-12H,3,5-6H2,1-2H3/p+1
InChIKeyUKGLVCKZBWLTMP-UHFFFAOYSA-O
XLogP1.74
TPSA71.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide?
The IUPAC name of 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide (CID 153397963) is 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide is CCn1cc(NC(=O)C2CCC(Cl)C(C)[N+]2=O)ccc1=O.
What is the InChIKey of 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide?
The InChIKey is UKGLVCKZBWLTMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3O3/c1-3-17-8-10(4-7-13(17)19)16-14(20)12-6-5-11(15)9(2)18(12)21/h4,7-9,11-12H,3,5-6H2,1-2H3/p+1.
What are the key properties of 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide?
5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide has a molecular weight of 312.78 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-6-methyl-1-oxopiperidin-1-ium-2-carboxamide is sourced from PubChem (CID 153397963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).