[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

C20H27N5O2 — CID 122198058

IUPAC[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1
InChIInChI=1S/C20H27N5O2/c1-21-18-6-3-7-19(22-18)24-10-8-17(9-11-24)27-20(26)25-14-12-23(13-15-25)16-4-2-5-16/h3,6-7,16-17H,2,4-5,8-15H2
InChIKeyNISFSIYBYOSTRE-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.91
Rot. Bonds3

About [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (PubChem CID 122198058) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
PubChem CID122198058
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1
InChIInChI=1S/C20H27N5O2/c1-21-18-6-3-7-19(22-18)24-10-8-17(9-11-24)27-20(26)25-14-12-23(13-15-25)16-4-2-5-16/h3,6-7,16-17H,2,4-5,8-15H2
InChIKeyNISFSIYBYOSTRE-UHFFFAOYSA-N
XLogP2.91
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.91
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-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The IUPAC name of [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (CID 122198058) is [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The canonical SMILES for [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is [C-]#[N+]c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1.
What is the InChIKey of [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The InChIKey is NISFSIYBYOSTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-21-18-6-3-7-19(22-18)24-10-8-17(9-11-24)27-20(26)25-14-12-23(13-15-25)16-4-2-5-16/h3,6-7,16-17H,2,4-5,8-15H2.
What are the key properties of [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is sourced from PubChem (CID 122198058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).