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

C56H64N4O5 — CID 54753557

IUPAC(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCCn2cc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nn2)cc1
InChIInChI=1S/C56H64N4O5/c1-5-14-42(15-6-1)36-61-41-52-54(64-38-44-18-9-3-10-19-44)55(65-39-45-20-11-4-12-21-45)53(63-37-43-16-7-2-8-17-43)35-59(52)26-13-27-60-34-50(57-58-60)40-62-51-24-22-49(23-25-51)56-31-46-28-47(32-56)30-48(29-46)33-56/h1-12,14-25,34,46-48,52-55H,13,26-33,35-41H2/t46?,47?,48?,52-,53+,54-,55-,56?/m1/s1
InChIKeyVDGWNQWBBYYJCP-MSQQNHOGSA-N
MW873.15 g/mol
LogP10.37
Rot. Bonds21

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

(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 54753557) has the molecular formula C56H64N4O5 and a molecular weight of 873.15 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID54753557
Molecular FormulaC56H64N4O5
Molecular Weight873.15 g/mol
Exact Mass872.49
IUPAC Name(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCCn2cc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nn2)cc1
InChIInChI=1S/C56H64N4O5/c1-5-14-42(15-6-1)36-61-41-52-54(64-38-44-18-9-3-10-19-44)55(65-39-45-20-11-4-12-21-45)53(63-37-43-16-7-2-8-17-43)35-59(52)26-13-27-60-34-50(57-58-60)40-62-51-24-22-49(23-25-51)56-31-46-28-47(32-56)30-48(29-46)33-56/h1-12,14-25,34,46-48,52-55H,13,26-33,35-41H2/t46?,47?,48?,52-,53+,54-,55-,56?/m1/s1
InChIKeyVDGWNQWBBYYJCP-MSQQNHOGSA-N
XLogP10.37
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.15
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine with MolForge

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Related Compounds

(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 54590164
(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
1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol
CID 54753025
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 78321409
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
CID 157039498
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(6-trimethylsilylhexyl)piperidin-3-ol
CID 173332644

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]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 54753557) is (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is c1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCCn2cc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nn2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is VDGWNQWBBYYJCP-MSQQNHOGSA-N. The full InChI is InChI=1S/C56H64N4O5/c1-5-14-42(15-6-1)36-61-41-52-54(64-38-44-18-9-3-10-19-44)55(65-39-45-20-11-4-12-21-45)53(63-37-43-16-7-2-8-17-43)35-59(52)26-13-27-60-34-50(57-58-60)40-62-51-24-22-49(23-25-51)56-31-46-28-47(32-56)30-48(29-46)33-56/h1-12,14-25,34,46-48,52-55H,13,26-33,35-41H2/t46?,47?,48?,52-,53+,54-,55-,56?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2R,3R,4R,5S)-1-[3-[4-[[4-(1-adamantyl)phenoxy]methyl]triazol-1-yl]propyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 873.15 g/mol, XLogP of 10.37, 21 rotatable bonds, 0 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]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 54753557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).