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

C29H36N4O4 — CID 46902731

IUPAC[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2CC2CCCCC2)cc1
InChIInChI=1S/C29H36N4O4/c1-36-25-14-12-22(13-15-25)26-16-28(34)27(19-32(26)17-21-8-4-2-5-9-21)33-18-24(30-31-33)20-37-29(35)23-10-6-3-7-11-23/h3,6-7,10-15,18,21,26-28,34H,2,4-5,8-9,16-17,19-20H2,1H3/t26-,27+,28+/m1/s1
InChIKeyJEOHSRSFZWJSOZ-PKTNWEFCSA-N
MW504.63 g/mol
LogP4.57
Rot. Bonds8

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

[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902731) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46902731
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2CC2CCCCC2)cc1
InChIInChI=1S/C29H36N4O4/c1-36-25-14-12-22(13-15-25)26-16-28(34)27(19-32(26)17-21-8-4-2-5-9-21)33-18-24(30-31-33)20-37-29(35)23-10-6-3-7-11-23/h3,6-7,10-15,18,21,26-28,34H,2,4-5,8-9,16-17,19-20H2,1H3/t26-,27+,28+/m1/s1
InChIKeyJEOHSRSFZWJSOZ-PKTNWEFCSA-N
XLogP4.57
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46902731) is [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2CC2CCCCC2)cc1.
What is the InChIKey of [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is JEOHSRSFZWJSOZ-PKTNWEFCSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-36-25-14-12-22(13-15-25)26-16-28(34)27(19-32(26)17-21-8-4-2-5-9-21)33-18-24(30-31-33)20-37-29(35)23-10-6-3-7-11-23/h3,6-7,10-15,18,21,26-28,34H,2,4-5,8-9,16-17,19-20H2,1H3/t26-,27+,28+/m1/s1.
What are the key properties of [1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 504.63 g/mol, XLogP of 4.57, 8 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-(cyclohexylmethyl)-4-hydroxy-6-(4-methoxyphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).