(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate

C23H29NO3 — CID 129197830

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3C=CC=CC=C3)cc2)CC(C)(C)N1O
InChIInChI=1S/C23H29NO3/c1-22(2)15-20(16-23(3,4)24(22)26)27-21(25)19-13-11-18(12-14-19)17-9-7-5-6-8-10-17/h5-14,17,20,26H,15-16H2,1-4H3
InChIKeyDMANKUZDRMWCLQ-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.02
Rot. Bonds3

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate (PubChem CID 129197830) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate
PubChem CID129197830
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3C=CC=CC=C3)cc2)CC(C)(C)N1O
InChIInChI=1S/C23H29NO3/c1-22(2)15-20(16-23(3,4)24(22)26)27-21(25)19-13-11-18(12-14-19)17-9-7-5-6-8-10-17/h5-14,17,20,26H,15-16H2,1-4H3
InChIKeyDMANKUZDRMWCLQ-UHFFFAOYSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate (CID 129197830) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate is CC1(C)CC(OC(=O)c2ccc(C3C=CC=CC=C3)cc2)CC(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate?
The InChIKey is DMANKUZDRMWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-22(2)15-20(16-23(3,4)24(22)26)27-21(25)19-13-11-18(12-14-19)17-9-7-5-6-8-10-17/h5-14,17,20,26H,15-16H2,1-4H3.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate has a molecular weight of 367.49 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-ylbenzoate is sourced from PubChem (CID 129197830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).