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

C19H25ClN2O3 — CID 167426796

IUPAC3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)CCCOC2)CC1
InChIInChI=1S/C19H25ClN2O3/c1-18(13-23)6-8-22(9-7-18)16-11-17(20)21-12-15(16)3-5-19(24)4-2-10-25-14-19/h11-12,23-24H,2,4,6-10,13-14H2,1H3
InChIKeyUYJQNZSOSUSZAT-UHFFFAOYSA-N
MW364.87 g/mol
LogP2.23
Rot. Bonds2

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

3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol (PubChem CID 167426796) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol.

Molecular Properties

Compound Name3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol
PubChem CID167426796
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Name3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)CCCOC2)CC1
InChIInChI=1S/C19H25ClN2O3/c1-18(13-23)6-8-22(9-7-18)16-11-17(20)21-12-15(16)3-5-19(24)4-2-10-25-14-19/h11-12,23-24H,2,4,6-10,13-14H2,1H3
InChIKeyUYJQNZSOSUSZAT-UHFFFAOYSA-N
XLogP2.23
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 52.23
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]oxan-3-ol?
The IUPAC name of 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol (CID 167426796) is 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol.
What is the SMILES notation for 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol?
The canonical SMILES for 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol is CC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)CCCOC2)CC1.
What is the InChIKey of 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol?
The InChIKey is UYJQNZSOSUSZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-18(13-23)6-8-22(9-7-18)16-11-17(20)21-12-15(16)3-5-19(24)4-2-10-25-14-19/h11-12,23-24H,2,4,6-10,13-14H2,1H3.
What are the key properties of 3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol?
3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxan-3-ol has a molecular weight of 364.87 g/mol, XLogP of 2.23, 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]oxan-3-ol is sourced from PubChem (CID 167426796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).