[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

C28H36N4O4 — CID 53240116

IUPAC[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36N4O4/c1-3-4-5-9-16-31-19-26(27(33)17-25(31)21-12-14-24(35-2)15-13-21)32-18-23(29-30-32)20-36-28(34)22-10-7-6-8-11-22/h6-8,10-15,18,25-27,33H,3-5,9,16-17,19-20H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyVLPACNRTSSGURT-QKDODKLFSA-N
MW492.62 g/mol
LogP4.57
Rot. Bonds11

About [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 53240116) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID53240116
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36N4O4/c1-3-4-5-9-16-31-19-26(27(33)17-25(31)21-12-14-24(35-2)15-13-21)32-18-23(29-30-32)20-36-28(34)22-10-7-6-8-11-22/h6-8,10-15,18,25-27,33H,3-5,9,16-17,19-20H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyVLPACNRTSSGURT-QKDODKLFSA-N
XLogP4.57
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (CID 53240116) is [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is VLPACNRTSSGURT-QKDODKLFSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-3-4-5-9-16-31-19-26(27(33)17-25(31)21-12-14-24(35-2)15-13-21)32-18-23(29-30-32)20-36-28(34)22-10-7-6-8-11-22/h6-8,10-15,18,25-27,33H,3-5,9,16-17,19-20H2,1-2H3/t25-,26-,27-/m0/s1.
What are the key properties of [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 492.62 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S,6S)-1-hexyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 53240116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).