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

C18H23ClN2O2 — CID 167426675

IUPAC1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)CCC2)CC1
InChIInChI=1S/C18H23ClN2O2/c1-17(13-22)7-9-21(10-8-17)15-11-16(19)20-12-14(15)3-6-18(23)4-2-5-18/h11-12,22-23H,2,4-5,7-10,13H2,1H3
InChIKeyFBRPZZLAYQTTRV-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.60
Rot. Bonds2

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

1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol (PubChem CID 167426675) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol
PubChem CID167426675
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)CCC2)CC1
InChIInChI=1S/C18H23ClN2O2/c1-17(13-22)7-9-21(10-8-17)15-11-16(19)20-12-14(15)3-6-18(23)4-2-5-18/h11-12,22-23H,2,4-5,7-10,13H2,1H3
InChIKeyFBRPZZLAYQTTRV-UHFFFAOYSA-N
XLogP2.60
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.60
H-Bond Donors ≤ 52
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-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol?
The IUPAC name of 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol (CID 167426675) is 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol?
The canonical SMILES for 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol is CC1(CO)CCN(c2cc(Cl)ncc2C#CC2(O)CCC2)CC1.
What is the InChIKey of 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol?
The InChIKey is FBRPZZLAYQTTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-17(13-22)7-9-21(10-8-17)15-11-16(19)20-12-14(15)3-6-18(23)4-2-5-18/h11-12,22-23H,2,4-5,7-10,13H2,1H3.
What are the key properties of 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol?
1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol has a molecular weight of 334.85 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol is sourced from PubChem (CID 167426675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).