[1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

C17H23N5O2 — CID 122198061

IUPAC[1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2CC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1
InChIInChI=1S/C17H23N5O2/c1-13(2)20-6-8-21(9-7-20)17(23)24-15-11-22(12-15)16-5-4-14(18-3)10-19-16/h4-5,10,13,15H,6-9,11-12H2,1-2H3
InChIKeyXIZPDWOPVLJLTD-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.98
Rot. Bonds3

About [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 122198061) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID122198061
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name[1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2CC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1
InChIInChI=1S/C17H23N5O2/c1-13(2)20-6-8-21(9-7-20)17(23)24-15-11-22(12-15)16-5-4-14(18-3)10-19-16/h4-5,10,13,15H,6-9,11-12H2,1-2H3
InChIKeyXIZPDWOPVLJLTD-UHFFFAOYSA-N
XLogP1.98
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 122198061) is [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is [C-]#[N+]c1ccc(N2CC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1.
What is the InChIKey of [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is XIZPDWOPVLJLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-13(2)20-6-8-21(9-7-20)17(23)24-15-11-22(12-15)16-5-4-14(18-3)10-19-16/h4-5,10,13,15H,6-9,11-12H2,1-2H3.
What are the key properties of [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-isocyano-2-pyridinyl)azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 122198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).