(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol

C23H32N2O5 — CID 118411079

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C23H32N2O5/c26-15-20-22(28)23(29)21(27)14-25(20)11-2-1-3-12-30-16-17-6-8-18(9-7-17)19-5-4-10-24-13-19/h4-10,13,20-23,26-29H,1-3,11-12,14-16H2/t20-,21+,22-,23-/m1/s1
InChIKeyAMLQENSKNMNTMM-KAOXLYBCSA-N
MW416.52 g/mol
LogP1.19
Rot. Bonds10

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 118411079) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
PubChem CID118411079
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C23H32N2O5/c26-15-20-22(28)23(29)21(27)14-25(20)11-2-1-3-12-30-16-17-6-8-18(9-7-17)19-5-4-10-24-13-19/h4-10,13,20-23,26-29H,1-3,11-12,14-16H2/t20-,21+,22-,23-/m1/s1
InChIKeyAMLQENSKNMNTMM-KAOXLYBCSA-N
XLogP1.19
TPSA106.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol (CID 118411079) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cccnc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is AMLQENSKNMNTMM-KAOXLYBCSA-N. The full InChI is InChI=1S/C23H32N2O5/c26-15-20-22(28)23(29)21(27)14-25(20)11-2-1-3-12-30-16-17-6-8-18(9-7-17)19-5-4-10-24-13-19/h4-10,13,20-23,26-29H,1-3,11-12,14-16H2/t20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 416.52 g/mol, XLogP of 1.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118411079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).