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

C26H44N4O5 — CID 54589895

IUPAC(2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C26H44N4O5/c31-15-22-24(33)25(34)23(32)14-29(22)5-3-1-2-4-6-30-13-21(27-28-30)16-35-17-26-10-18-7-19(11-26)9-20(8-18)12-26/h13,18-20,22-25,31-34H,1-12,14-17H2/t18?,19?,20?,22-,23+,24-,25-,26?/m1/s1
InChIKeyINKXCTWABKRDEQ-FOCPICBHSA-N
MW492.66 g/mol
LogP1.33
Rot. Bonds12

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

(2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54589895) has the molecular formula C26H44N4O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54589895
Molecular FormulaC26H44N4O5
Molecular Weight492.66 g/mol
Exact Mass492.33
IUPAC Name(2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C26H44N4O5/c31-15-22-24(33)25(34)23(32)14-29(22)5-3-1-2-4-6-30-13-21(27-28-30)16-35-17-26-10-18-7-19(11-26)9-20(8-18)12-26/h13,18-20,22-25,31-34H,1-12,14-17H2/t18?,19?,20?,22-,23+,24-,25-,26?/m1/s1
InChIKeyINKXCTWABKRDEQ-FOCPICBHSA-N
XLogP1.33
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54589895) is (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is INKXCTWABKRDEQ-FOCPICBHSA-N. The full InChI is InChI=1S/C26H44N4O5/c31-15-22-24(33)25(34)23(32)14-29(22)5-3-1-2-4-6-30-13-21(27-28-30)16-35-17-26-10-18-7-19(11-26)9-20(8-18)12-26/h13,18-20,22-25,31-34H,1-12,14-17H2/t18?,19?,20?,22-,23+,24-,25-,26?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 492.66 g/mol, XLogP of 1.33, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54589895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).