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

C24H41ClN4O5 — CID 71747687

IUPAC(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCl.OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C24H40N4O5.ClH/c29-13-20-22(31)23(32)21(30)12-27(20)3-1-2-4-28-11-19(25-26-28)14-33-15-24-8-16-5-17(9-24)7-18(6-16)10-24;/h11,16-18,20-23,29-32H,1-10,12-15H2;1H/t16?,17?,18?,20-,21+,22+,23-,24?;/m1./s1
InChIKeyQVEBZQVTSJNIFZ-XCGFNZCESA-N
MW501.07 g/mol
LogP0.97
Rot. Bonds10

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

(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride (PubChem CID 71747687) has the molecular formula C24H41ClN4O5 and a molecular weight of 501.07 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
PubChem CID71747687
Molecular FormulaC24H41ClN4O5
Molecular Weight501.07 g/mol
Exact Mass500.28
IUPAC Name(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCl.OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C24H40N4O5.ClH/c29-13-20-22(31)23(32)21(30)12-27(20)3-1-2-4-28-11-19(25-26-28)14-33-15-24-8-16-5-17(9-24)7-18(6-16)10-24;/h11,16-18,20-23,29-32H,1-10,12-15H2;1H/t16?,17?,18?,20-,21+,22+,23-,24?;/m1./s1
InChIKeyQVEBZQVTSJNIFZ-XCGFNZCESA-N
XLogP0.97
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 50.97
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,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The IUPAC name of (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride (CID 71747687) is (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride.
What is the SMILES notation for (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The canonical SMILES for (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride is Cl.OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The InChIKey is QVEBZQVTSJNIFZ-XCGFNZCESA-N. The full InChI is InChI=1S/C24H40N4O5.ClH/c29-13-20-22(31)23(32)21(30)12-27(20)3-1-2-4-28-11-19(25-26-28)14-33-15-24-8-16-5-17(9-24)7-18(6-16)10-24;/h11,16-18,20-23,29-32H,1-10,12-15H2;1H/t16?,17?,18?,20-,21+,22+,23-,24?;/m1./s1.
What are the key properties of (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride has a molecular weight of 501.07 g/mol, XLogP of 0.97, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride is sourced from PubChem (CID 71747687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).