1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione

C44H59NO6 — CID 121370181

IUPAC1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CC1C(=O)C(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C(=O)N(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C1=O
InChIInChI=1S/C44H59NO6/c1-22-16-33(42(7,8)9)36(46)25(4)28(22)19-30-39(49)31(20-29-23(2)17-34(43(10,11)12)37(47)26(29)5)41(51)45(40(30)50)21-32-24(3)18-35(44(13,14)15)38(48)27(32)6/h16-18,30-31,46-48H,19-21H2,1-15H3
InChIKeyDPSPSFHXGGHFRL-UHFFFAOYSA-N
MW697.96 g/mol
LogP8.70
Rot. Bonds6

About 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione

1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione (PubChem CID 121370181) has the molecular formula C44H59NO6 and a molecular weight of 697.96 g/mol. Its IUPAC name is 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione
PubChem CID121370181
Molecular FormulaC44H59NO6
Molecular Weight697.96 g/mol
Exact Mass697.43
IUPAC Name1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CC1C(=O)C(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C(=O)N(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C1=O
InChIInChI=1S/C44H59NO6/c1-22-16-33(42(7,8)9)36(46)25(4)28(22)19-30-39(49)31(20-29-23(2)17-34(43(10,11)12)37(47)26(29)5)41(51)45(40(30)50)21-32-24(3)18-35(44(13,14)15)38(48)27(32)6/h16-18,30-31,46-48H,19-21H2,1-15H3
InChIKeyDPSPSFHXGGHFRL-UHFFFAOYSA-N
XLogP8.70
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.96
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione 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 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione?
The IUPAC name of 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione (CID 121370181) is 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione is Cc1cc(C(C)(C)C)c(O)c(C)c1CC1C(=O)C(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C(=O)N(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C1=O.
What is the InChIKey of 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione?
The InChIKey is DPSPSFHXGGHFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59NO6/c1-22-16-33(42(7,8)9)36(46)25(4)28(22)19-30-39(49)31(20-29-23(2)17-34(43(10,11)12)37(47)26(29)5)41(51)45(40(30)50)21-32-24(3)18-35(44(13,14)15)38(48)27(32)6/h16-18,30-31,46-48H,19-21H2,1-15H3.
What are the key properties of 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione?
1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione has a molecular weight of 697.96 g/mol, XLogP of 8.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]piperidine-2,4,6-trione is sourced from PubChem (CID 121370181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).