(4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one

C29H49NO2 — CID 67827026

IUPAC(4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one
SMILESCCCCCCCCCCCCCCCCCC[C@H]1C[C@H](c2ccccc2)CC(=O)N1O
InChIInChI=1S/C29H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-24-27(25-29(31)30(28)32)26-21-18-17-19-22-26/h17-19,21-22,27-28,32H,2-16,20,23-25H2,1H3/t27-,28-/m0/s1
InChIKeyAPXHJMOJPLHZTK-NSOVKSMOSA-N
MW443.72 g/mol
LogP8.80
Rot. Bonds18

About (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one

(4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one (PubChem CID 67827026) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one
PubChem CID67827026
Molecular FormulaC29H49NO2
Molecular Weight443.72 g/mol
Exact Mass443.38
IUPAC Name(4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one
SMILESCCCCCCCCCCCCCCCCCC[C@H]1C[C@H](c2ccccc2)CC(=O)N1O
InChIInChI=1S/C29H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-24-27(25-29(31)30(28)32)26-21-18-17-19-22-26/h17-19,21-22,27-28,32H,2-16,20,23-25H2,1H3/t27-,28-/m0/s1
InChIKeyAPXHJMOJPLHZTK-NSOVKSMOSA-N
XLogP8.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Analyze (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one 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 (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one?
The IUPAC name of (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one (CID 67827026) is (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one.
What is the SMILES notation for (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one?
The canonical SMILES for (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one is CCCCCCCCCCCCCCCCCC[C@H]1C[C@H](c2ccccc2)CC(=O)N1O.
What is the InChIKey of (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one?
The InChIKey is APXHJMOJPLHZTK-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-24-27(25-29(31)30(28)32)26-21-18-17-19-22-26/h17-19,21-22,27-28,32H,2-16,20,23-25H2,1H3/t27-,28-/m0/s1.
What are the key properties of (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one?
(4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one has a molecular weight of 443.72 g/mol, XLogP of 8.80, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-1-hydroxy-6-octadecyl-4-phenylpiperidin-2-one is sourced from PubChem (CID 67827026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).