[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

C18H17Cl2N3O3 — CID 2123990

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O3/c19-15-10-13(11-21-17(15)20)18(25)26-12-16(24)23-8-6-22(7-9-23)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2
InChIKeyBFLYMCOKPAXSKZ-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.89
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2123990) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2123990
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O3/c19-15-10-13(11-21-17(15)20)18(25)26-12-16(24)23-8-6-22(7-9-23)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2
InChIKeyBFLYMCOKPAXSKZ-UHFFFAOYSA-N
XLogP2.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (CID 2123990) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is BFLYMCOKPAXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-15-10-13(11-21-17(15)20)18(25)26-12-16(24)23-8-6-22(7-9-23)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 394.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2123990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).