4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde

C13H19N3O2 — CID 124502553

IUPAC4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1nc(N2CCN(C=O)CC2)ccc1[C@H](C)O
InChIInChI=1S/C13H19N3O2/c1-10-12(11(2)18)3-4-13(14-10)16-7-5-15(9-17)6-8-16/h3-4,9,11,18H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyWOQCABHFJPGVHM-NSHDSACASA-N
MW249.31 g/mol
LogP0.72
Rot. Bonds3

About 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde

4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 124502553) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde
PubChem CID124502553
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1nc(N2CCN(C=O)CC2)ccc1[C@H](C)O
InChIInChI=1S/C13H19N3O2/c1-10-12(11(2)18)3-4-13(14-10)16-7-5-15(9-17)6-8-16/h3-4,9,11,18H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyWOQCABHFJPGVHM-NSHDSACASA-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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Related Compounds

(1R)-1-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)ethanol
CID 124502448
4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde
CID 102546328
(1S)-1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-pyridinyl]ethanol
CID 124502655
(1R)-1-(2-methyl-6-piperidin-1-yl-3-pyridinyl)ethanamine
CID 124502467
(1S)-1-(2-methyl-6-piperidin-1-yl-3-pyridinyl)ethanamine
CID 124502468
1-[4-[5-[(1R)-1-aminopropyl]-6-methyl-2-pyridinyl]piperazin-1-yl]ethanone
CID 124502587
(1S)-1-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methyl-3-pyridinyl]ethanol
CID 124502668
1-(2-methyl-6-piperazin-1-yl-3-pyridinyl)propan-1-ol
CID 102546266
4-[5-[(1R)-1-hydroxyethyl]-3-methyl-2-pyridinyl]piperazine-1-carbaldehyde
CID 124501524
2-methyl-6-morpholin-4-ylpyridine-3-carbaldehyde
CID 102544177
4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871073
(S)-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-phenylmethanamine
CID 124502498

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde (CID 124502553) is 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde is Cc1nc(N2CCN(C=O)CC2)ccc1[C@H](C)O.
What is the InChIKey of 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is WOQCABHFJPGVHM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-12(11(2)18)3-4-13(14-10)16-7-5-15(9-17)6-8-16/h3-4,9,11,18H,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
4-[5-[(1S)-1-hydroxyethyl]-6-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-[(1S)-1-hydroxyethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 124502553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).