(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C21H34N4O4 — CID 54589811

IUPAC(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C21H34N4O4/c26-11-17-19(28)20(29)18(27)10-24(17)2-1-16-9-25(23-22-16)12-21-6-13-3-14(7-21)5-15(4-13)8-21/h9,13-15,17-20,26-29H,1-8,10-12H2/t13?,14?,15?,17-,18+,19-,20-,21?/m1/s1
InChIKeyZTZWHFUETQHGEU-AXDNBSMXSA-N
MW406.53 g/mol
LogP-0.20
Rot. Bonds6

About (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54589811) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54589811
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C21H34N4O4/c26-11-17-19(28)20(29)18(27)10-24(17)2-1-16-9-25(23-22-16)12-21-6-13-3-14(7-21)5-15(4-13)8-21/h9,13-15,17-20,26-29H,1-8,10-12H2/t13?,14?,15?,17-,18+,19-,20-,21?/m1/s1
InChIKeyZTZWHFUETQHGEU-AXDNBSMXSA-N
XLogP-0.20
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54589811) is (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is ZTZWHFUETQHGEU-AXDNBSMXSA-N. The full InChI is InChI=1S/C21H34N4O4/c26-11-17-19(28)20(29)18(27)10-24(17)2-1-16-9-25(23-22-16)12-21-6-13-3-14(7-21)5-15(4-13)8-21/h9,13-15,17-20,26-29H,1-8,10-12H2/t13?,14?,15?,17-,18+,19-,20-,21?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 406.53 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54589811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).