[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

C27H28N4O4S — CID 46902620

IUPAC[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1
InChIInChI=1S/C27H28N4O4S/c1-34-22-11-9-19(10-12-22)24-14-26(32)25(17-30(24)16-23-8-5-13-36-23)31-15-21(28-29-31)18-35-27(33)20-6-3-2-4-7-20/h2-13,15,24-26,32H,14,16-18H2,1H3/t24-,25-,26-/m1/s1
InChIKeySLPUZIRKXPFKQK-TWJOJJKGSA-N
MW504.61 g/mol
LogP4.25
Rot. Bonds8

About [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902620) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46902620
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1
InChIInChI=1S/C27H28N4O4S/c1-34-22-11-9-19(10-12-22)24-14-26(32)25(17-30(24)16-23-8-5-13-36-23)31-15-21(28-29-31)18-35-27(33)20-6-3-2-4-7-20/h2-13,15,24-26,32H,14,16-18H2,1H3/t24-,25-,26-/m1/s1
InChIKeySLPUZIRKXPFKQK-TWJOJJKGSA-N
XLogP4.25
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46902620) is [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is COc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1.
What is the InChIKey of [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is SLPUZIRKXPFKQK-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-34-22-11-9-19(10-12-22)24-14-26(32)25(17-30(24)16-23-8-5-13-36-23)31-15-21(28-29-31)18-35-27(33)20-6-3-2-4-7-20/h2-13,15,24-26,32H,14,16-18H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 504.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).