4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid

C17H19ClN2O4 — CID 130321716

IUPAC4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)nc2)CC(=O)N1CC1CCCO1
InChIInChI=1S/C17H19ClN2O4/c1-10-16(17(22)23)13(11-4-5-14(18)19-8-11)7-15(21)20(10)9-12-3-2-6-24-12/h4-5,8,12-13H,2-3,6-7,9H2,1H3,(H,22,23)
InChIKeyALEVINAOQLGZGM-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.59
Rot. Bonds4

About 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid

4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 130321716) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid
PubChem CID130321716
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)nc2)CC(=O)N1CC1CCCO1
InChIInChI=1S/C17H19ClN2O4/c1-10-16(17(22)23)13(11-4-5-14(18)19-8-11)7-15(21)20(10)9-12-3-2-6-24-12/h4-5,8,12-13H,2-3,6-7,9H2,1H3,(H,22,23)
InChIKeyALEVINAOQLGZGM-UHFFFAOYSA-N
XLogP2.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid (CID 130321716) is 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(Cl)nc2)CC(=O)N1CC1CCCO1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is ALEVINAOQLGZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-10-16(17(22)23)13(11-4-5-14(18)19-8-11)7-15(21)20(10)9-12-3-2-6-24-12/h4-5,8,12-13H,2-3,6-7,9H2,1H3,(H,22,23).
What are the key properties of 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid?
4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 350.80 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 130321716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).