(2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate

C31H37NO3 — CID 11397293

IUPAC(2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate
SMILESCC1(C)CCCC(C)(C)N1OC(=O)CCCCC(O)(C#Cc1ccccc1)C#Cc1ccccc1
InChIInChI=1S/C31H37NO3/c1-29(2)21-13-22-30(3,4)32(29)35-28(33)18-11-12-23-31(34,24-19-26-14-7-5-8-15-26)25-20-27-16-9-6-10-17-27/h5-10,14-17,34H,11-13,18,21-23H2,1-4H3
InChIKeyURIQFRTZVKCRPY-UHFFFAOYSA-N
MW471.64 g/mol
LogP5.88
Rot. Bonds6

About (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate

(2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate (PubChem CID 11397293) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate
PubChem CID11397293
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Name(2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate
SMILESCC1(C)CCCC(C)(C)N1OC(=O)CCCCC(O)(C#Cc1ccccc1)C#Cc1ccccc1
InChIInChI=1S/C31H37NO3/c1-29(2)21-13-22-30(3,4)32(29)35-28(33)18-11-12-23-31(34,24-19-26-14-7-5-8-15-26)25-20-27-16-9-6-10-17-27/h5-10,14-17,34H,11-13,18,21-23H2,1-4H3
InChIKeyURIQFRTZVKCRPY-UHFFFAOYSA-N
XLogP5.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
CID 10061912
(2,2,6,6-tetramethylpiperidin-1-yl) 5-[methoxy(methyl)amino]-5-oxopentanoate
CID 102251767
[1-[(3-phenylprop-2-ynylamino)methyl]cyclohexyl]methanol
CID 103966358
(2,2,6,6-tetramethylpiperidin-1-yl) hydrogen carbonate
CID 22150807
4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonylamino]butyl benzoate
CID 57269165
(2,2,6,6-tetramethylpiperidin-1-yl) 3-(2,4-ditert-butyl-3-hydroxyphenyl)propanoate
CID 174676662
1-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethanone
CID 71329524
2,2-bis[2,2,6,6-tetramethyl-1-(phenylcarbamoyloxy)piperidin-4-yl]decanedioate
CID 19892333
2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid
CID 11066027
methyl 3-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
CID 13213172
(2,2,6,6-tetramethylpiperidin-1-yl) N,N-dimethylcarbamate
CID 10242897
diethyl 2-(5,5-diphenylpent-4-enyl)-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate
CID 15550884

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate (CID 11397293) is (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate is CC1(C)CCCC(C)(C)N1OC(=O)CCCCC(O)(C#Cc1ccccc1)C#Cc1ccccc1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate?
The InChIKey is URIQFRTZVKCRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3/c1-29(2)21-13-22-30(3,4)32(29)35-28(33)18-11-12-23-31(34,24-19-26-14-7-5-8-15-26)25-20-27-16-9-6-10-17-27/h5-10,14-17,34H,11-13,18,21-23H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate?
(2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate has a molecular weight of 471.64 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-1-yl) 6-hydroxy-8-phenyl-6-(2-phenylethynyl)oct-7-ynoate is sourced from PubChem (CID 11397293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).