(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol

C19H28N2O — CID 11870940

IUPAC(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
SMILESCCCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C19H28N2O/c1-3-4-11-19(2,22)12-8-15-21-14-6-5-10-18(21)17-9-7-13-20-16-17/h7,9,13,16,18,22H,3-6,10-11,14-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyBCQGGNURBLYCHL-MOPGFXCFSA-N
MW300.45 g/mol
LogP3.55
Rot. Bonds5

About (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol

(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol (PubChem CID 11870940) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol.

Molecular Properties

Compound Name(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
PubChem CID11870940
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
SMILESCCCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C19H28N2O/c1-3-4-11-19(2,22)12-8-15-21-14-6-5-10-18(21)17-9-7-13-20-16-17/h7,9,13,16,18,22H,3-6,10-11,14-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyBCQGGNURBLYCHL-MOPGFXCFSA-N
XLogP3.55
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol with MolForge

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Related Compounds

(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7069917
(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
(4R)-4,7-dimethyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7070083
(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
CID 25427498
(4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
CID 51444902
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-7-en-2-yn-4-ol
CID 7327608
(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11870992
(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11871006
(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
CID 11870936
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
2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol
CID 4966714

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol?
The IUPAC name of (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol (CID 11870940) is (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol.
What is the SMILES notation for (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol?
The canonical SMILES for (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol is CCCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol?
The InChIKey is BCQGGNURBLYCHL-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H28N2O/c1-3-4-11-19(2,22)12-8-15-21-14-6-5-10-18(21)17-9-7-13-20-16-17/h7,9,13,16,18,22H,3-6,10-11,14-15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol?
(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol has a molecular weight of 300.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol is sourced from PubChem (CID 11870940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).