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

C27H34N4O3 — CID 46902701

IUPAC[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H34N4O3/c1-2-3-4-11-16-30-19-25(26(32)17-24(30)21-12-7-5-8-13-21)31-18-23(28-29-31)20-34-27(33)22-14-9-6-10-15-22/h5-10,12-15,18,24-26,32H,2-4,11,16-17,19-20H2,1H3/t24-,25+,26+/m1/s1
InChIKeyMWBTYWYGADNQTF-ZNZIZOMTSA-N
MW462.59 g/mol
LogP4.56
Rot. Bonds10

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

[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902701) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46902701
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H34N4O3/c1-2-3-4-11-16-30-19-25(26(32)17-24(30)21-12-7-5-8-13-21)31-18-23(28-29-31)20-34-27(33)22-14-9-6-10-15-22/h5-10,12-15,18,24-26,32H,2-4,11,16-17,19-20H2,1H3/t24-,25+,26+/m1/s1
InChIKeyMWBTYWYGADNQTF-ZNZIZOMTSA-N
XLogP4.56
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46902701) is [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate is CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1.
What is the InChIKey of [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is MWBTYWYGADNQTF-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-2-3-4-11-16-30-19-25(26(32)17-24(30)21-12-7-5-8-13-21)31-18-23(28-29-31)20-34-27(33)22-14-9-6-10-15-22/h5-10,12-15,18,24-26,32H,2-4,11,16-17,19-20H2,1H3/t24-,25+,26+/m1/s1.
What are the key properties of [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 462.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).