6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol

C24H29ClN2O2 — CID 155517327

IUPAC6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol
SMILESOCCCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1
InChIInChI=1S/C24H29ClN2O2/c25-21-8-5-7-20(15-21)16-24(12-6-13-26-18-24)19-29-23-11-10-22(27-17-23)9-3-1-2-4-14-28/h5,7-8,10-11,15,17,26,28H,1-2,4,6,12-14,16,18-19H2
InChIKeyIBOQXADXCXBIOQ-UHFFFAOYSA-N
MW412.96 g/mol
LogP4.24
Rot. Bonds8

About 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol

6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol (PubChem CID 155517327) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol.

Molecular Properties

Compound Name6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol
PubChem CID155517327
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol
SMILESOCCCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1
InChIInChI=1S/C24H29ClN2O2/c25-21-8-5-7-20(15-21)16-24(12-6-13-26-18-24)19-29-23-11-10-22(27-17-23)9-3-1-2-4-14-28/h5,7-8,10-11,15,17,26,28H,1-2,4,6,12-14,16,18-19H2
InChIKeyIBOQXADXCXBIOQ-UHFFFAOYSA-N
XLogP4.24
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol?
The IUPAC name of 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol (CID 155517327) is 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol.
What is the SMILES notation for 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol?
The canonical SMILES for 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol is OCCCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1.
What is the InChIKey of 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol?
The InChIKey is IBOQXADXCXBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c25-21-8-5-7-20(15-21)16-24(12-6-13-26-18-24)19-29-23-11-10-22(27-17-23)9-3-1-2-4-14-28/h5,7-8,10-11,15,17,26,28H,1-2,4,6,12-14,16,18-19H2.
What are the key properties of 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol?
6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol has a molecular weight of 412.96 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol is sourced from PubChem (CID 155517327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).