(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol

C17H32N4O4 — CID 46929382

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol
SMILESCCCc1cn(CCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
InChIInChI=1S/C17H32N4O4/c1-2-7-13-10-21(19-18-13)9-6-4-3-5-8-20-11-15(23)17(25)16(24)14(20)12-22/h10,14-17,22-25H,2-9,11-12H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyKYJOEMPBTWRCMH-YYIAUSFCSA-N
MW356.47 g/mol
LogP-0.45
Rot. Bonds10

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol (PubChem CID 46929382) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol
PubChem CID46929382
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol
SMILESCCCc1cn(CCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
InChIInChI=1S/C17H32N4O4/c1-2-7-13-10-21(19-18-13)9-6-4-3-5-8-20-11-15(23)17(25)16(24)14(20)12-22/h10,14-17,22-25H,2-9,11-12H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyKYJOEMPBTWRCMH-YYIAUSFCSA-N
XLogP-0.45
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol (CID 46929382) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol is CCCc1cn(CCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol?
The InChIKey is KYJOEMPBTWRCMH-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-2-7-13-10-21(19-18-13)9-6-4-3-5-8-20-11-15(23)17(25)16(24)14(20)12-22/h10,14-17,22-25H,2-9,11-12H2,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol has a molecular weight of 356.47 g/mol, XLogP of -0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 46929382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).