(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C49H58N4O4 — CID 54590164

IUPAC(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIInChI=1S/C49H58N4O4/c1-5-13-37(14-6-1)31-54-35-45-47(56-33-39-17-9-3-10-18-39)48(57-34-40-19-11-4-12-20-40)46(55-32-38-15-7-2-8-16-38)30-52(45)22-21-44-29-53(51-50-44)36-49-26-41-23-42(27-49)25-43(24-41)28-49/h1-20,29,41-43,45-48H,21-28,30-36H2/t41?,42?,43?,45-,46+,47-,48-,49?/m1/s1
InChIKeyVWTPIWSSTPSRGO-BMRYTFJESA-N
MW767.03 g/mol
LogP8.69
Rot. Bonds18

About (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 54590164) has the molecular formula C49H58N4O4 and a molecular weight of 767.03 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID54590164
Molecular FormulaC49H58N4O4
Molecular Weight767.03 g/mol
Exact Mass766.45
IUPAC Name(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIInChI=1S/C49H58N4O4/c1-5-13-37(14-6-1)31-54-35-45-47(56-33-39-17-9-3-10-18-39)48(57-34-40-19-11-4-12-20-40)46(55-32-38-15-7-2-8-16-38)30-52(45)22-21-44-29-53(51-50-44)36-49-26-41-23-42(27-49)25-43(24-41)28-49/h1-20,29,41-43,45-48H,21-28,30-36H2/t41?,42?,43?,45-,46+,47-,48-,49?/m1/s1
InChIKeyVWTPIWSSTPSRGO-BMRYTFJESA-N
XLogP8.69
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.03
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine with MolForge

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Related Compounds

(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
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
CID 157039498
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
(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589811
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
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 78321409

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 54590164) is (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is c1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is VWTPIWSSTPSRGO-BMRYTFJESA-N. The full InChI is InChI=1S/C49H58N4O4/c1-5-13-37(14-6-1)31-54-35-45-47(56-33-39-17-9-3-10-18-39)48(57-34-40-19-11-4-12-20-40)46(55-32-38-15-7-2-8-16-38)30-52(45)22-21-44-29-53(51-50-44)36-49-26-41-23-42(27-49)25-43(24-41)28-49/h1-20,29,41-43,45-48H,21-28,30-36H2/t41?,42?,43?,45-,46+,47-,48-,49?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 767.03 g/mol, XLogP of 8.69, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 54590164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).