[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate

C18H18ClN3O3 — CID 8017436

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1
InChIInChI=1S/C18H18ClN3O3/c19-16-7-6-14(12-20-16)18(24)25-13-17(23)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyUXCGCJDZLLUXOR-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.24
Rot. Bonds4

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

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017436) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017436
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1
InChIInChI=1S/C18H18ClN3O3/c19-16-7-6-14(12-20-16)18(24)25-13-17(23)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyUXCGCJDZLLUXOR-UHFFFAOYSA-N
XLogP2.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.24
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] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate (CID 8017436) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is UXCGCJDZLLUXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-16-7-6-14(12-20-16)18(24)25-13-17(23)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 2.24, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).