tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate

C17H24N4O4 — CID 155587006

IUPACtert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C=O)n1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)25-16(24)21-9-7-20(8-10-21)14-6-5-12(15(23)18-4)19-13(14)11-22/h5-6,11H,7-10H2,1-4H3,(H,18,23)
InChIKeyJUHLYEJYNPOKEK-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 155587006) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID155587006
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C=O)n1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)25-16(24)21-9-7-20(8-10-21)14-6-5-12(15(23)18-4)19-13(14)11-22/h5-6,11H,7-10H2,1-4H3,(H,18,23)
InChIKeyJUHLYEJYNPOKEK-UHFFFAOYSA-N
XLogP1.31
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (CID 155587006) is tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C=O)n1.
What is the InChIKey of tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JUHLYEJYNPOKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-17(2,3)25-16(24)21-9-7-20(8-10-21)14-6-5-12(15(23)18-4)19-13(14)11-22/h5-6,11H,7-10H2,1-4H3,(H,18,23).
What are the key properties of tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155587006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).