(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C28H40N4O5 — CID 54753727

IUPAC(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCn1cc(COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nn1
InChIInChI=1S/C28H40N4O5/c33-16-24-26(35)27(36)25(34)15-31(24)6-1-7-32-14-22(29-30-32)17-37-23-4-2-21(3-5-23)28-11-18-8-19(12-28)10-20(9-18)13-28/h2-5,14,18-20,24-27,33-36H,1,6-13,15-17H2/t18?,19?,20?,24-,25+,26-,27-,28?/m1/s1
InChIKeyBZWJTWKVMMAVCX-MFZPXWAKSA-N
MW512.65 g/mol
LogP1.47
Rot. Bonds9

About (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54753727) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54753727
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Name(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCn1cc(COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nn1
InChIInChI=1S/C28H40N4O5/c33-16-24-26(35)27(36)25(34)15-31(24)6-1-7-32-14-22(29-30-32)17-37-23-4-2-21(3-5-23)28-11-18-8-19(12-28)10-20(9-18)13-28/h2-5,14,18-20,24-27,33-36H,1,6-13,15-17H2/t18?,19?,20?,24-,25+,26-,27-,28?/m1/s1
InChIKeyBZWJTWKVMMAVCX-MFZPXWAKSA-N
XLogP1.47
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54753727) is (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCn1cc(COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is BZWJTWKVMMAVCX-MFZPXWAKSA-N. The full InChI is InChI=1S/C28H40N4O5/c33-16-24-26(35)27(36)25(34)15-31(24)6-1-7-32-14-22(29-30-32)17-37-23-4-2-21(3-5-23)28-11-18-8-19(12-28)10-20(9-18)13-28/h2-5,14,18-20,24-27,33-36H,1,6-13,15-17H2/t18?,19?,20?,24-,25+,26-,27-,28?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 512.65 g/mol, XLogP of 1.47, 9 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-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54753727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).