(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol

C22H35N2O2+ — CID 11870953

IUPAC(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
SMILESCOC(C)(C)CCC[C@](C)(O)C#CC[NH+]1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C22H34N2O2/c1-21(2,26-4)12-8-13-22(3,25)14-9-17-24-16-6-5-11-20(24)19-10-7-15-23-18-19/h7,10,15,18,20,25H,5-6,8,11-13,16-17H2,1-4H3/p+1/t20-,22+/m1/s1
InChIKeyUBZDIWVELVGWPC-IRLDBZIGSA-O
MW359.53 g/mol
LogP2.54
Rot. Bonds7

About (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol

(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol (PubChem CID 11870953) has the molecular formula C22H35N2O2+ and a molecular weight of 359.53 g/mol. Its IUPAC name is (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol.

Molecular Properties

Compound Name(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
PubChem CID11870953
Molecular FormulaC22H35N2O2+
Molecular Weight359.53 g/mol
Exact Mass359.27
IUPAC Name(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
SMILESCOC(C)(C)CCC[C@](C)(O)C#CC[NH+]1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C22H34N2O2/c1-21(2,26-4)12-8-13-22(3,25)14-9-17-24-16-6-5-11-20(24)19-10-7-15-23-18-19/h7,10,15,18,20,25H,5-6,8,11-13,16-17H2,1-4H3/p+1/t20-,22+/m1/s1
InChIKeyUBZDIWVELVGWPC-IRLDBZIGSA-O
XLogP2.54
TPSA46.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
[(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
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
9-methoxy-5,9-dimethyl-2-(2-pyridin-3-ylpiperidin-1-yl)dec-3-yn-5-ol
CID 5304092
1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclopentan-1-ol
CID 7327774
1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 4286975
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7069917
(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 11870940

Frequently Asked Questions

What is the IUPAC name of (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol?
The IUPAC name of (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol (CID 11870953) is (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol.
What is the SMILES notation for (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol?
The canonical SMILES for (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol is COC(C)(C)CCC[C@](C)(O)C#CC[NH+]1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol?
The InChIKey is UBZDIWVELVGWPC-IRLDBZIGSA-O. The full InChI is InChI=1S/C22H34N2O2/c1-21(2,26-4)12-8-13-22(3,25)14-9-17-24-16-6-5-11-20(24)19-10-7-15-23-18-19/h7,10,15,18,20,25H,5-6,8,11-13,16-17H2,1-4H3/p+1/t20-,22+/m1/s1.
What are the key properties of (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol?
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol has a molecular weight of 359.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol is sourced from PubChem (CID 11870953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).