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

C23H38N4O4 — CID 54589893

IUPAC(2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C23H38N4O4/c28-13-19-21(30)22(31)20(29)12-26(19)4-2-1-3-18-11-27(25-24-18)14-23-8-15-5-16(9-23)7-17(6-15)10-23/h11,15-17,19-22,28-31H,1-10,12-14H2/t15?,16?,17?,19-,20+,21-,22-,23?/m1/s1
InChIKeyOXAYEPHDICAEMB-BUGVNMIWSA-N
MW434.58 g/mol
LogP0.58
Rot. Bonds8

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

(2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54589893) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54589893
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name(2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C23H38N4O4/c28-13-19-21(30)22(31)20(29)12-26(19)4-2-1-3-18-11-27(25-24-18)14-23-8-15-5-16(9-23)7-17(6-15)10-23/h11,15-17,19-22,28-31H,1-10,12-14H2/t15?,16?,17?,19-,20+,21-,22-,23?/m1/s1
InChIKeyOXAYEPHDICAEMB-BUGVNMIWSA-N
XLogP0.58
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)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)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54589893) is (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is OXAYEPHDICAEMB-BUGVNMIWSA-N. The full InChI is InChI=1S/C23H38N4O4/c28-13-19-21(30)22(31)20(29)12-26(19)4-2-1-3-18-11-27(25-24-18)14-23-8-15-5-16(9-23)7-17(6-15)10-23/h11,15-17,19-22,28-31H,1-10,12-14H2/t15?,16?,17?,19-,20+,21-,22-,23?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 434.58 g/mol, XLogP of 0.58, 8 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-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54589893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).