3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol

C17H21ClN2O3 — CID 167426583

IUPAC3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)COC2)CC1
InChIInChI=1S/C17H21ClN2O3/c1-16(10-21)4-6-20(7-5-16)14-8-15(18)19-9-13(14)2-3-17(22)11-23-12-17/h8-9,21-22H,4-7,10-12H2,1H3
InChIKeyQCEZWTWQTDDIBN-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.45
Rot. Bonds2

About 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol

3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol (PubChem CID 167426583) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol
PubChem CID167426583
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)COC2)CC1
InChIInChI=1S/C17H21ClN2O3/c1-16(10-21)4-6-20(7-5-16)14-8-15(18)19-9-13(14)2-3-17(22)11-23-12-17/h8-9,21-22H,4-7,10-12H2,1H3
InChIKeyQCEZWTWQTDDIBN-UHFFFAOYSA-N
XLogP1.45
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol?
The IUPAC name of 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol (CID 167426583) is 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol.
What is the SMILES notation for 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol?
The canonical SMILES for 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol is CC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)COC2)CC1.
What is the InChIKey of 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol?
The InChIKey is QCEZWTWQTDDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-16(10-21)4-6-20(7-5-16)14-8-15(18)19-9-13(14)2-3-17(22)11-23-12-17/h8-9,21-22H,4-7,10-12H2,1H3.
What are the key properties of 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol?
3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol has a molecular weight of 336.82 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxetan-3-ol is sourced from PubChem (CID 167426583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).