[1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C18H23ClN2O2 — CID 167426695

IUPAC[1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O2/c1-18(13-22)6-8-21(9-7-18)16-11-17(19)20-12-14(16)4-5-15-3-2-10-23-15/h11-12,15,22H,2-3,6-10,13H2,1H3
InChIKeyHJPHVNIILRCKJD-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.86
Rot. Bonds2

About [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167426695) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167426695
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name[1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O2/c1-18(13-22)6-8-21(9-7-18)16-11-17(19)20-12-14(16)4-5-15-3-2-10-23-15/h11-12,15,22H,2-3,6-10,13H2,1H3
InChIKeyHJPHVNIILRCKJD-UHFFFAOYSA-N
XLogP2.86
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167426695) is [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCCO2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is HJPHVNIILRCKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-18(13-22)6-8-21(9-7-18)16-11-17(19)20-12-14(16)4-5-15-3-2-10-23-15/h11-12,15,22H,2-3,6-10,13H2,1H3.
What are the key properties of [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 334.85 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167426695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).