1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol

C26H27N2O+ — CID 7069901

IUPAC1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
SMILESOC(C#CC[NH+]1CCCC[C@H]1c1cccnc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O/c29-26(23-12-3-1-4-13-23,24-14-5-2-6-15-24)17-10-20-28-19-8-7-16-25(28)22-11-9-18-27-21-22/h1-6,9,11-15,18,21,25,29H,7-8,16,19-20H2/p+1/t25-/m0/s1
InChIKeyVFORLDQRPVZGNE-VWLOTQADSA-O
MW383.52 g/mol
LogP3.13
Rot. Bonds4

About 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol

1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol (PubChem CID 7069901) has the molecular formula C26H27N2O+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol.

Molecular Properties

Compound Name1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
PubChem CID7069901
Molecular FormulaC26H27N2O+
Molecular Weight383.52 g/mol
Exact Mass383.21
IUPAC Name1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
SMILESOC(C#CC[NH+]1CCCC[C@H]1c1cccnc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O/c29-26(23-12-3-1-4-13-23,24-14-5-2-6-15-24)17-10-20-28-19-8-7-16-25(28)22-11-9-18-27-21-22/h1-6,9,11-15,18,21,25,29H,7-8,16,19-20H2/p+1/t25-/m0/s1
InChIKeyVFORLDQRPVZGNE-VWLOTQADSA-O
XLogP3.13
TPSA37.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 44659605
1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclopentan-1-ol
CID 7327774
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 4286975
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
1,1-diphenyl-4-(2-pyridin-3-ylpiperidin-1-yl)but-2-yn-1-ol
CID 4837486
1,1-diphenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]but-2-yn-1-ol
CID 7069904
4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol
CID 4034233
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
CID 6953798

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol?
The IUPAC name of 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol (CID 7069901) is 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol.
What is the SMILES notation for 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol?
The canonical SMILES for 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol is OC(C#CC[NH+]1CCCC[C@H]1c1cccnc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol?
The InChIKey is VFORLDQRPVZGNE-VWLOTQADSA-O. The full InChI is InChI=1S/C26H26N2O/c29-26(23-12-3-1-4-13-23,24-14-5-2-6-15-24)17-10-20-28-19-8-7-16-25(28)22-11-9-18-27-21-22/h1-6,9,11-15,18,21,25,29H,7-8,16,19-20H2/p+1/t25-/m0/s1.
What are the key properties of 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol?
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol has a molecular weight of 383.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol is sourced from PubChem (CID 7069901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).