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

C50H76N4O11 — CID 138724263

IUPAC1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(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)N1
InChIInChI=1S/C50H76N4O11/c1-43(2)21-29(47(9,10)51-43)25-62-39(55)33-17-18-35(41(57)64-27-31-23-45(5,6)53(60)49(31,13)14)38-36(42(58)65-28-32-24-46(7,8)54(61)50(32,15)16)20-19-34(37(33)38)40(56)63-26-30-22-44(3,4)52(59)48(30,11)12/h17-20,29-32,51,59-61H,21-28H2,1-16H3
InChIKeyXUZLFCLPZDCEQE-UHFFFAOYSA-N
MW909.17 g/mol
LogP8.44
Rot. Bonds12

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

1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 138724263) has the molecular formula C50H76N4O11 and a molecular weight of 909.17 g/mol. Its IUPAC name is 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Name1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
PubChem CID138724263
Molecular FormulaC50H76N4O11
Molecular Weight909.17 g/mol
Exact Mass908.55
IUPAC Name1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(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)N1
InChIInChI=1S/C50H76N4O11/c1-43(2)21-29(47(9,10)51-43)25-62-39(55)33-17-18-35(41(57)64-27-31-23-45(5,6)53(60)49(31,13)14)38-36(42(58)65-28-32-24-46(7,8)54(61)50(32,15)16)20-19-34(37(33)38)40(56)63-26-30-22-44(3,4)52(59)48(30,11)12/h17-20,29-32,51,59-61H,21-28H2,1-16H3
InChIKeyXUZLFCLPZDCEQE-UHFFFAOYSA-N
XLogP8.44
TPSA187.64 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.17
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 138724263) is 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(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)N1.
What is the InChIKey of 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is XUZLFCLPZDCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N4O11/c1-43(2)21-29(47(9,10)51-43)25-62-39(55)33-17-18-35(41(57)64-27-31-23-45(5,6)53(60)49(31,13)14)38-36(42(58)65-28-32-24-46(7,8)54(61)50(32,15)16)20-19-34(37(33)38)40(56)63-26-30-22-44(3,4)52(59)48(30,11)12/h17-20,29-32,51,59-61H,21-28H2,1-16H3.
What are the key properties of 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 909.17 g/mol, XLogP of 8.44, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O,5-O-tris[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 138724263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).