(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol

C23H28N2O — CID 11870992

IUPAC(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
SMILESC[C@@](O)(C#CCN1CCCC[C@@H]1c1cccnc1)CCc1ccccc1
InChIInChI=1S/C23H28N2O/c1-23(26,15-13-20-9-3-2-4-10-20)14-8-18-25-17-6-5-12-22(25)21-11-7-16-24-19-21/h2-4,7,9-11,16,19,22,26H,5-6,12-13,15,17-18H2,1H3/t22-,23-/m1/s1
InChIKeyZWXAFZKAAAQSKI-DHIUTWEWSA-N
MW348.49 g/mol
LogP4.00
Rot. Bonds5

About (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol

(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol (PubChem CID 11870992) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
PubChem CID11870992
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
SMILESC[C@@](O)(C#CCN1CCCC[C@@H]1c1cccnc1)CCc1ccccc1
InChIInChI=1S/C23H28N2O/c1-23(26,15-13-20-9-3-2-4-10-20)14-8-18-25-17-6-5-12-22(25)21-11-7-16-24-19-21/h2-4,7,9-11,16,19,22,26H,5-6,12-13,15,17-18H2,1H3/t22-,23-/m1/s1
InChIKeyZWXAFZKAAAQSKI-DHIUTWEWSA-N
XLogP4.00
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11871006
(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 11870940
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7069917
(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)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
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
(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
(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
CID 11870936
[(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)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
The IUPAC name of (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol (CID 11870992) is (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol.
What is the SMILES notation for (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
The canonical SMILES for (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol is C[C@@](O)(C#CCN1CCCC[C@@H]1c1cccnc1)CCc1ccccc1.
What is the InChIKey of (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
The InChIKey is ZWXAFZKAAAQSKI-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H28N2O/c1-23(26,15-13-20-9-3-2-4-10-20)14-8-18-25-17-6-5-12-22(25)21-11-7-16-24-19-21/h2-4,7,9-11,16,19,22,26H,5-6,12-13,15,17-18H2,1H3/t22-,23-/m1/s1.
What are the key properties of (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol has a molecular weight of 348.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol is sourced from PubChem (CID 11870992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).