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

C19H27N5O2 — CID 122198059

IUPAC[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1cccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)n1
InChIInChI=1S/C19H27N5O2/c1-15(2)22-11-13-24(14-12-22)19(25)26-16-7-9-23(10-8-16)18-6-4-5-17(20-3)21-18/h4-6,15-16H,7-14H2,1-2H3
InChIKeyDHANOVTWYFIHPX-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.76
Rot. Bonds3

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

[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 122198059) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID122198059
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1cccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)n1
InChIInChI=1S/C19H27N5O2/c1-15(2)22-11-13-24(14-12-22)19(25)26-16-7-9-23(10-8-16)18-6-4-5-17(20-3)21-18/h4-6,15-16H,7-14H2,1-2H3
InChIKeyDHANOVTWYFIHPX-UHFFFAOYSA-N
XLogP2.76
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.76
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-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 122198059) is [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is [C-]#[N+]c1cccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)n1.
What is the InChIKey of [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is DHANOVTWYFIHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-15(2)22-11-13-24(14-12-22)19(25)26-16-7-9-23(10-8-16)18-6-4-5-17(20-3)21-18/h4-6,15-16H,7-14H2,1-2H3.
What are the key properties of [1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-(6-isocyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 2.76, 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-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 122198059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).