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

C17H17N3O3 — CID 5094684

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NC1CCCc2ccccc21
InChIInChI=1S/C17H17N3O3/c21-16(11-23-17(22)15-10-18-8-9-19-15)20-14-7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6,8-10,14H,3,5,7,11H2,(H,20,21)
InChIKeyMPZGWORVMASPRR-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.83
Rot. Bonds4

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

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate (PubChem CID 5094684) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate
PubChem CID5094684
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NC1CCCc2ccccc21
InChIInChI=1S/C17H17N3O3/c21-16(11-23-17(22)15-10-18-8-9-19-15)20-14-7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6,8-10,14H,3,5,7,11H2,(H,20,21)
InChIKeyMPZGWORVMASPRR-UHFFFAOYSA-N
XLogP1.83
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate (CID 5094684) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate?
The InChIKey is MPZGWORVMASPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16(11-23-17(22)15-10-18-8-9-19-15)20-14-7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6,8-10,14H,3,5,7,11H2,(H,20,21).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 5094684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).