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

C28H34N4O5 — CID 46902561

IUPAC[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H34N4O5/c1-3-4-6-11-27(34)31-18-25(26(33)16-24(31)20-12-14-23(36-2)15-13-20)32-17-22(29-30-32)19-37-28(35)21-9-7-5-8-10-21/h5,7-10,12-15,17,24-26,33H,3-4,6,11,16,18-19H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyCHXLGDWDNIHNNX-ZNZIZOMTSA-N
MW506.60 g/mol
LogP4.10
Rot. Bonds10

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

[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902561) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46902561
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H34N4O5/c1-3-4-6-11-27(34)31-18-25(26(33)16-24(31)20-12-14-23(36-2)15-13-20)32-17-22(29-30-32)19-37-28(35)21-9-7-5-8-10-21/h5,7-10,12-15,17,24-26,33H,3-4,6,11,16,18-19H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyCHXLGDWDNIHNNX-ZNZIZOMTSA-N
XLogP4.10
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.10
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,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46902561) is [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is CHXLGDWDNIHNNX-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-3-4-6-11-27(34)31-18-25(26(33)16-24(31)20-12-14-23(36-2)15-13-20)32-17-22(29-30-32)19-37-28(35)21-9-7-5-8-10-21/h5,7-10,12-15,17,24-26,33H,3-4,6,11,16,18-19H2,1-2H3/t24-,25+,26+/m1/s1.
What are the key properties of [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 506.60 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).