[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate

C21H16ClN3O5 — CID 3228561

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccncc1)c1ccc(Cl)nc1
InChIInChI=1S/C21H16ClN3O5/c22-18-4-2-15(11-24-18)21(27)30-19(14-5-7-23-8-6-14)20(26)25-10-13-1-3-16-17(9-13)29-12-28-16/h1-9,11,19H,10,12H2,(H,25,26)
InChIKeyYQPLVHGTOQYAAL-UHFFFAOYSA-N
MW425.83 g/mol
LogP3.07
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate (PubChem CID 3228561) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate
PubChem CID3228561
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccncc1)c1ccc(Cl)nc1
InChIInChI=1S/C21H16ClN3O5/c22-18-4-2-15(11-24-18)21(27)30-19(14-5-7-23-8-6-14)20(26)25-10-13-1-3-16-17(9-13)29-12-28-16/h1-9,11,19H,10,12H2,(H,25,26)
InChIKeyYQPLVHGTOQYAAL-UHFFFAOYSA-N
XLogP3.07
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate 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 [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate (CID 3228561) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate is O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccncc1)c1ccc(Cl)nc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is YQPLVHGTOQYAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c22-18-4-2-15(11-24-18)21(27)30-19(14-5-7-23-8-6-14)20(26)25-10-13-1-3-16-17(9-13)29-12-28-16/h1-9,11,19H,10,12H2,(H,25,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 425.83 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 3228561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).