2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate

C47H78N4O8 — CID 142417601

IUPAC2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate
SMILESCCCC(CC(C)(C)NCC)OC(=O)c1cc(C(=O)OC2CC(C)(C)NC(C)(C)C2)c(C(=O)OC2CC(C)(C)NC(C)(C)C2)cc1C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C47H78N4O8/c1-17-19-29(22-41(3,4)48-18-2)56-37(52)33-20-35(39(54)58-31-25-44(9,10)50-45(11,12)26-31)36(40(55)59-32-27-46(13,14)51-47(15,16)28-32)21-34(33)38(53)57-30-23-42(5,6)49-43(7,8)24-30/h20-21,29-32,48-51H,17-19,22-28H2,1-16H3
InChIKeyLJXPOJCRGZODKH-UHFFFAOYSA-N
MW827.16 g/mol
LogP8.19
Rot. Bonds14

About 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate

2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate (PubChem CID 142417601) has the molecular formula C47H78N4O8 and a molecular weight of 827.16 g/mol. Its IUPAC name is 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate
PubChem CID142417601
Molecular FormulaC47H78N4O8
Molecular Weight827.16 g/mol
Exact Mass826.58
IUPAC Name2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate
SMILESCCCC(CC(C)(C)NCC)OC(=O)c1cc(C(=O)OC2CC(C)(C)NC(C)(C)C2)c(C(=O)OC2CC(C)(C)NC(C)(C)C2)cc1C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C47H78N4O8/c1-17-19-29(22-41(3,4)48-18-2)56-37(52)33-20-35(39(54)58-31-25-44(9,10)50-45(11,12)26-31)36(40(55)59-32-27-46(13,14)51-47(15,16)28-32)21-34(33)38(53)57-30-23-42(5,6)49-43(7,8)24-30/h20-21,29-32,48-51H,17-19,22-28H2,1-16H3
InChIKeyLJXPOJCRGZODKH-UHFFFAOYSA-N
XLogP8.19
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.16
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate 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 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate (CID 142417601) is 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate is CCCC(CC(C)(C)NCC)OC(=O)c1cc(C(=O)OC2CC(C)(C)NC(C)(C)C2)c(C(=O)OC2CC(C)(C)NC(C)(C)C2)cc1C(=O)OC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate?
The InChIKey is LJXPOJCRGZODKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78N4O8/c1-17-19-29(22-41(3,4)48-18-2)56-37(52)33-20-35(39(54)58-31-25-44(9,10)50-45(11,12)26-31)36(40(55)59-32-27-46(13,14)51-47(15,16)28-32)21-34(33)38(53)57-30-23-42(5,6)49-43(7,8)24-30/h20-21,29-32,48-51H,17-19,22-28H2,1-16H3.
What are the key properties of 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate?
2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate has a molecular weight of 827.16 g/mol, XLogP of 8.19, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(ethylamino)-2-methylheptan-4-yl] 1-O,4-O,5-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 142417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).