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

C24H40N4O5 — CID 54589894

IUPAC(2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C24H40N4O5/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/t16?,17?,18?,20-,21+,22-,23-,24?/m1/s1
InChIKeyLPPRDUGMOHTJCX-PDMCEYBZSA-N
MW464.61 g/mol
LogP0.55
Rot. Bonds10

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

(2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54589894) has the molecular formula C24H40N4O5 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54589894
Molecular FormulaC24H40N4O5
Molecular Weight464.61 g/mol
Exact Mass464.30
IUPAC Name(2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C24H40N4O5/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/t16?,17?,18?,20-,21+,22-,23-,24?/m1/s1
InChIKeyLPPRDUGMOHTJCX-PDMCEYBZSA-N
XLogP0.55
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 50.55
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-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54589894) is (2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is 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,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is LPPRDUGMOHTJCX-PDMCEYBZSA-N. The full InChI is InChI=1S/C24H40N4O5/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/t16?,17?,18?,20-,21+,22-,23-,24?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 464.61 g/mol, XLogP of 0.55, 10 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-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54589894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).