(2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate

C35H49NO2 — CID 129197891

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCC1(C)CC(OC(=O)C2CCC(C3CCC(c4ccc(C5C=CC=CC=C5)cc4)CC3)CC2)CC(C)(C)N1
InChIInChI=1S/C35H49NO2/c1-34(2)23-32(24-35(3,4)36-34)38-33(37)31-21-19-30(20-22-31)29-17-15-28(16-18-29)27-13-11-26(12-14-27)25-9-7-5-6-8-10-25/h5-14,25,28-32,36H,15-24H2,1-4H3
InChIKeyHTMRBZOHDUIBKZ-UHFFFAOYSA-N
MW515.78 g/mol
LogP8.39
Rot. Bonds5

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 129197891) has the molecular formula C35H49NO2 and a molecular weight of 515.78 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID129197891
Molecular FormulaC35H49NO2
Molecular Weight515.78 g/mol
Exact Mass515.38
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCC1(C)CC(OC(=O)C2CCC(C3CCC(c4ccc(C5C=CC=CC=C5)cc4)CC3)CC2)CC(C)(C)N1
InChIInChI=1S/C35H49NO2/c1-34(2)23-32(24-35(3,4)36-34)38-33(37)31-21-19-30(20-22-31)29-17-15-28(16-18-29)27-13-11-26(12-14-27)25-9-7-5-6-8-10-25/h5-14,25,28-32,36H,15-24H2,1-4H3
InChIKeyHTMRBZOHDUIBKZ-UHFFFAOYSA-N
XLogP8.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate (CID 129197891) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate is CC1(C)CC(OC(=O)C2CCC(C3CCC(c4ccc(C5C=CC=CC=C5)cc4)CC3)CC2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is HTMRBZOHDUIBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO2/c1-34(2)23-32(24-35(3,4)36-34)38-33(37)31-21-19-30(20-22-31)29-17-15-28(16-18-29)27-13-11-26(12-14-27)25-9-7-5-6-8-10-25/h5-14,25,28-32,36H,15-24H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 515.78 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 129197891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).