(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol

C18H24N2O — CID 11870936

IUPAC(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
SMILESC=C(C)[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C18H24N2O/c1-15(2)18(3,21)10-7-13-20-12-5-4-9-17(20)16-8-6-11-19-14-16/h6,8,11,14,17,21H,1,4-5,9,12-13H2,2-3H3/t17-,18-/m1/s1
InChIKeyABKDBHRAGTZDQX-QZTJIDSGSA-N
MW284.40 g/mol
LogP2.94
Rot. Bonds3

About (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol

(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol (PubChem CID 11870936) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
PubChem CID11870936
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
SMILESC=C(C)[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C18H24N2O/c1-15(2)18(3,21)10-7-13-20-12-5-4-9-17(20)16-8-6-11-19-14-16/h6,8,11,14,17,21H,1,4-5,9,12-13H2,2-3H3/t17-,18-/m1/s1
InChIKeyABKDBHRAGTZDQX-QZTJIDSGSA-N
XLogP2.94
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4,7-dimethyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7070083
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-7-en-2-yn-4-ol
CID 7327608
(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
1,1-diphenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]but-2-yn-1-ol
CID 7069904
1,1-diphenyl-4-(2-pyridin-3-ylpiperidin-1-yl)but-2-yn-1-ol
CID 4837486
(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11870992
(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
2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol
CID 4966714
(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate
CID 7327890

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol?
The IUPAC name of (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol (CID 11870936) is (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol.
What is the SMILES notation for (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol?
The canonical SMILES for (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol is C=C(C)[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol?
The InChIKey is ABKDBHRAGTZDQX-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H24N2O/c1-15(2)18(3,21)10-7-13-20-12-5-4-9-17(20)16-8-6-11-19-14-16/h6,8,11,14,17,21H,1,4-5,9,12-13H2,2-3H3/t17-,18-/m1/s1.
What are the key properties of (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol?
(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol has a molecular weight of 284.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol is sourced from PubChem (CID 11870936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).