[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

C29H34N4O4 — CID 46903190

IUPAC[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H34N4O4/c1-20-12-14-21(15-13-20)25-16-27(34)26(18-32(25)28(35)22-8-4-2-5-9-22)33-17-24(30-31-33)19-37-29(36)23-10-6-3-7-11-23/h3,6-7,10-15,17,22,25-27,34H,2,4-5,8-9,16,18-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyXJRSSTHDUJGQNV-ZONZVBGPSA-N
MW502.62 g/mol
LogP4.40
Rot. Bonds6

About [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903190) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46903190
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H34N4O4/c1-20-12-14-21(15-13-20)25-16-27(34)26(18-32(25)28(35)22-8-4-2-5-9-22)33-17-24(30-31-33)19-37-29(36)23-10-6-3-7-11-23/h3,6-7,10-15,17,22,25-27,34H,2,4-5,8-9,16,18-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyXJRSSTHDUJGQNV-ZONZVBGPSA-N
XLogP4.40
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46903190) is [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)C2CCCCC2)cc1.
What is the InChIKey of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is XJRSSTHDUJGQNV-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-20-12-14-21(15-13-20)25-16-27(34)26(18-32(25)28(35)22-8-4-2-5-9-22)33-17-24(30-31-33)19-37-29(36)23-10-6-3-7-11-23/h3,6-7,10-15,17,22,25-27,34H,2,4-5,8-9,16,18-19H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 502.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4R,6R)-1-(cyclohexanecarbonyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).