[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate

C18H17ClN2O3 — CID 4783367

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NC1CCCc2ccccc21
InChIInChI=1S/C18H17ClN2O3/c19-16-9-8-13(10-20-16)18(23)24-11-17(22)21-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,21,22)
InChIKeyWUNQTQBOLWJBPD-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.09
Rot. Bonds4

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 4783367) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID4783367
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NC1CCCc2ccccc21
InChIInChI=1S/C18H17ClN2O3/c19-16-9-8-13(10-20-16)18(23)24-11-17(22)21-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,21,22)
InChIKeyWUNQTQBOLWJBPD-UHFFFAOYSA-N
XLogP3.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate (CID 4783367) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is WUNQTQBOLWJBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-16-9-8-13(10-20-16)18(23)24-11-17(22)21-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,21,22).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 4783367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).