[2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C18H16Cl2N4O6 — CID 24981962

IUPAC[2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCCNC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H16Cl2N4O6/c19-13-3-1-11(7-23-13)17(27)29-9-15(25)21-5-6-22-16(26)10-30-18(28)12-2-4-14(20)24-8-12/h1-4,7-8H,5-6,9-10H2,(H,21,25)(H,22,26)
InChIKeyJZBNADCOGVFNIM-UHFFFAOYSA-N
MW455.25 g/mol
LogP1.03
Rot. Bonds9

About [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 24981962) has the molecular formula C18H16Cl2N4O6 and a molecular weight of 455.25 g/mol. Its IUPAC name is [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID24981962
Molecular FormulaC18H16Cl2N4O6
Molecular Weight455.25 g/mol
Exact Mass454.04
IUPAC Name[2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCCNC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H16Cl2N4O6/c19-13-3-1-11(7-23-13)17(27)29-9-15(25)21-5-6-22-16(26)10-30-18(28)12-2-4-14(20)24-8-12/h1-4,7-8H,5-6,9-10H2,(H,21,25)(H,22,26)
InChIKeyJZBNADCOGVFNIM-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-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 24981962) is [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NCCNC(=O)COC(=O)c1ccc(Cl)nc1.
What is the InChIKey of [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is JZBNADCOGVFNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O6/c19-13-3-1-11(7-23-13)17(27)29-9-15(25)21-5-6-22-16(26)10-30-18(28)12-2-4-14(20)24-8-12/h1-4,7-8H,5-6,9-10H2,(H,21,25)(H,22,26).
What are the key properties of [2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[2-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-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-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24981962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).