[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate

C19H27N2O2+ — CID 7327868

IUPAC[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
SMILESCC[C@@](C)(C#CC[NH+]1CCCC[C@H]1c1cccnc1)OC(C)=O
InChIInChI=1S/C19H26N2O2/c1-4-19(3,23-16(2)22)11-8-14-21-13-6-5-10-18(21)17-9-7-12-20-15-17/h7,9,12,15,18H,4-6,10,13-14H2,1-3H3/p+1/t18-,19-/m0/s1
InChIKeyZENQODAVRHWOBM-OALUTQOASA-O
MW315.44 g/mol
LogP1.93
Rot. Bonds4

About [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate

[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate (PubChem CID 7327868) has the molecular formula C19H27N2O2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
PubChem CID7327868
Molecular FormulaC19H27N2O2+
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
SMILESCC[C@@](C)(C#CC[NH+]1CCCC[C@H]1c1cccnc1)OC(C)=O
InChIInChI=1S/C19H26N2O2/c1-4-19(3,23-16(2)22)11-8-14-21-13-6-5-10-18(21)17-9-7-12-20-15-17/h7,9,12,15,18H,4-6,10,13-14H2,1-3H3/p+1/t18-,19-/m0/s1
InChIKeyZENQODAVRHWOBM-OALUTQOASA-O
XLogP1.93
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
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
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
[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate
CID 7327890
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
CID 6953798
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
CID 7003481
N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]propan-2-yl]acetamide
CID 7123651

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate?
The IUPAC name of [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate (CID 7327868) is [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate.
What is the SMILES notation for [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate?
The canonical SMILES for [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate is CC[C@@](C)(C#CC[NH+]1CCCC[C@H]1c1cccnc1)OC(C)=O.
What is the InChIKey of [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate?
The InChIKey is ZENQODAVRHWOBM-OALUTQOASA-O. The full InChI is InChI=1S/C19H26N2O2/c1-4-19(3,23-16(2)22)11-8-14-21-13-6-5-10-18(21)17-9-7-12-20-15-17/h7,9,12,15,18H,4-6,10,13-14H2,1-3H3/p+1/t18-,19-/m0/s1.
What are the key properties of [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate?
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate has a molecular weight of 315.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate is sourced from PubChem (CID 7327868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).