4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde

C13H19N3O2 — CID 124501524

IUPAC4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1cc([C@@H](C)O)cnc1N1CCN(C=O)CC1
InChIInChI=1S/C13H19N3O2/c1-10-7-12(11(2)18)8-14-13(10)16-5-3-15(9-17)4-6-16/h7-9,11,18H,3-6H2,1-2H3/t11-/m1/s1
InChIKeySPGLHCAVIQLGED-LLVKDONJSA-N
MW249.31 g/mol
LogP0.72
Rot. Bonds3

About 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde

4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 124501524) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
PubChem CID124501524
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1cc([C@@H](C)O)cnc1N1CCN(C=O)CC1
InChIInChI=1S/C13H19N3O2/c1-10-7-12(11(2)18)8-14-13(10)16-5-3-15(9-17)4-6-16/h7-9,11,18H,3-6H2,1-2H3/t11-/m1/s1
InChIKeySPGLHCAVIQLGED-LLVKDONJSA-N
XLogP0.72
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde (CID 124501524) is 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde is Cc1cc([C@@H](C)O)cnc1N1CCN(C=O)CC1.
What is the InChIKey of 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is SPGLHCAVIQLGED-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-7-12(11(2)18)8-14-13(10)16-5-3-15(9-17)4-6-16/h7-9,11,18H,3-6H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 124501524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).