[2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C18H16Cl2N4O6 — CID 24818237

IUPAC[2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCNC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C18H16Cl2N4O6/c19-15-11(3-1-5-23-15)17(27)29-9-13(25)21-7-8-22-14(26)10-30-18(28)12-4-2-6-24-16(12)20/h1-6H,7-10H2,(H,21,25)(H,22,26)
InChIKeyOMGAAJLUQCIEDS-UHFFFAOYSA-N
MW455.25 g/mol
LogP1.03
Rot. Bonds9

About [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 24818237) has the molecular formula C18H16Cl2N4O6 and a molecular weight of 455.25 g/mol. Its IUPAC name is [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID24818237
Molecular FormulaC18H16Cl2N4O6
Molecular Weight455.25 g/mol
Exact Mass454.04
IUPAC Name[2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCNC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C18H16Cl2N4O6/c19-15-11(3-1-5-23-15)17(27)29-9-13(25)21-7-8-22-14(26)10-30-18(28)12-4-2-6-24-16(12)20/h1-6H,7-10H2,(H,21,25)(H,22,26)
InChIKeyOMGAAJLUQCIEDS-UHFFFAOYSA-N
XLogP1.03
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 24818237) is [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NCCNC(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is OMGAAJLUQCIEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O6/c19-15-11(3-1-5-23-15)17(27)29-9-13(25)21-7-8-22-14(26)10-30-18(28)12-4-2-6-24-16(12)20/h1-6H,7-10H2,(H,21,25)(H,22,26).
What are the key properties of [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 455.25 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-(2-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 24818237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).