2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol

C22H39NO5 — CID 123515284

IUPAC2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESCC1C2CC3CC(COCCCCCN4CC(O)C(O)C(O)C4CO)(C2)CC31
InChIInChI=1S/C22H39NO5/c1-14-15-7-16-9-22(8-15,10-17(14)16)13-28-6-4-2-3-5-23-11-19(25)21(27)20(26)18(23)12-24/h14-21,24-27H,2-13H2,1H3
InChIKeyCEQZTEHLPNOODS-UHFFFAOYSA-N
MW397.56 g/mol
LogP1.00
Rot. Bonds9

About 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol

2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 123515284) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol
PubChem CID123515284
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESCC1C2CC3CC(COCCCCCN4CC(O)C(O)C(O)C4CO)(C2)CC31
InChIInChI=1S/C22H39NO5/c1-14-15-7-16-9-22(8-15,10-17(14)16)13-28-6-4-2-3-5-23-11-19(25)21(27)20(26)18(23)12-24/h14-21,24-27H,2-13H2,1H3
InChIKeyCEQZTEHLPNOODS-UHFFFAOYSA-N
XLogP1.00
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411126
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 70993651
N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
CID 71580559
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 53326038
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589897
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol (CID 123515284) is 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol is CC1C2CC3CC(COCCCCCN4CC(O)C(O)C(O)C4CO)(C2)CC31.
What is the InChIKey of 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is CEQZTEHLPNOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-14-15-7-16-9-22(8-15,10-17(14)16)13-28-6-4-2-3-5-23-11-19(25)21(27)20(26)18(23)12-24/h14-21,24-27H,2-13H2,1H3.
What are the key properties of 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol?
2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 397.56 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 123515284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).