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

C24H30N2O2 — CID 11871006

IUPAC(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
SMILESCOc1ccc(CC[C@](C)(O)C#CCN2CCCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C24H30N2O2/c1-24(27,15-13-20-9-11-22(28-2)12-10-20)14-6-18-26-17-4-3-8-23(26)21-7-5-16-25-19-21/h5,7,9-12,16,19,23,27H,3-4,8,13,15,17-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyIRUDFFVUOWSUDD-DNQXCXABSA-N
MW378.52 g/mol
LogP4.00
Rot. Bonds6

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

(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol (PubChem CID 11871006) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
PubChem CID11871006
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
SMILESCOc1ccc(CC[C@](C)(O)C#CCN2CCCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C24H30N2O2/c1-24(27,15-13-20-9-11-22(28-2)12-10-20)14-6-18-26-17-4-3-8-23(26)21-7-5-16-25-19-21/h5,7,9-12,16,19,23,27H,3-4,8,13,15,17-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyIRUDFFVUOWSUDD-DNQXCXABSA-N
XLogP4.00
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-methoxyphenyl)-3-methyl-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)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11870992
(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
(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
(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
(4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
CID 51444902
(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
CID 25427498
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol (CID 11871006) is (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol is COc1ccc(CC[C@](C)(O)C#CCN2CCCC[C@@H]2c2cccnc2)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
The InChIKey is IRUDFFVUOWSUDD-DNQXCXABSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-24(27,15-13-20-9-11-22(28-2)12-10-20)14-6-18-26-17-4-3-8-23(26)21-7-5-16-25-19-21/h5,7,9-12,16,19,23,27H,3-4,8,13,15,17-18H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol?
(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol has a molecular weight of 378.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol is sourced from PubChem (CID 11871006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).