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

C18H17Cl2N3O3 — CID 9120355

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O3/c19-14-6-7-15(20)21-17(14)18(25)26-12-16(24)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyMPMWTSTVQRULMC-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.89
Rot. Bonds4

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

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 9120355) 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] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID9120355
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O3/c19-14-6-7-15(20)21-17(14)18(25)26-12-16(24)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyMPMWTSTVQRULMC-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] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate (CID 9120355) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is MPMWTSTVQRULMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-14-6-7-15(20)21-17(14)18(25)26-12-16(24)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h1-7H,8-12H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 9120355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).