tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

C50H76N4O12 — CID 140895449

IUPACtetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c23)C(C)(C)N1O
InChIInChI=1S/C50H76N4O12/c1-43(2)21-29(47(9,10)51(43)59)25-63-39(55)33-17-18-35(41(57)65-27-31-23-45(5,6)53(61)49(31,13)14)38-36(42(58)66-28-32-24-46(7,8)54(62)50(32,15)16)20-19-34(37(33)38)40(56)64-26-30-22-44(3,4)52(60)48(30,11)12/h17-20,29-32,59-62H,21-28H2,1-16H3
InChIKeyOGLNWFZWZBZTME-UHFFFAOYSA-N
MW925.17 g/mol
LogP8.54
Rot. Bonds12

About tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 140895449) has the molecular formula C50H76N4O12 and a molecular weight of 925.17 g/mol. Its IUPAC name is tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Nametetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
PubChem CID140895449
Molecular FormulaC50H76N4O12
Molecular Weight925.17 g/mol
Exact Mass924.55
IUPAC Nametetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c23)C(C)(C)N1O
InChIInChI=1S/C50H76N4O12/c1-43(2)21-29(47(9,10)51(43)59)25-63-39(55)33-17-18-35(41(57)65-27-31-23-45(5,6)53(61)49(31,13)14)38-36(42(58)66-28-32-24-46(7,8)54(62)50(32,15)16)20-19-34(37(33)38)40(56)64-26-30-22-44(3,4)52(60)48(30,11)12/h17-20,29-32,59-62H,21-28H2,1-16H3
InChIKeyOGLNWFZWZBZTME-UHFFFAOYSA-N
XLogP8.54
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.17
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate;tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
CID 158203813
Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
CID 122415033
Tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
CID 122415034
Tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
CID 122415039
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415062
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122415077
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
CID 122415087
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122415092
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418438
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122418742
Tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 129212742
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
CID 138723948

Frequently Asked Questions

What is the IUPAC name of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 140895449) is tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is CC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c23)C(C)(C)N1O.
What is the InChIKey of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is OGLNWFZWZBZTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N4O12/c1-43(2)21-29(47(9,10)51(43)59)25-63-39(55)33-17-18-35(41(57)65-27-31-23-45(5,6)53(61)49(31,13)14)38-36(42(58)66-28-32-24-46(7,8)54(62)50(32,15)16)20-19-34(37(33)38)40(56)64-26-30-22-44(3,4)52(60)48(30,11)12/h17-20,29-32,59-62H,21-28H2,1-16H3.
What are the key properties of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 925.17 g/mol, XLogP of 8.54, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 140895449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).