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

C51H77N3O8 — CID 158012284

IUPAC8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(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)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)NC4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)C1
InChIInChI=1S/C51H77N3O8/c1-44(2)21-30(45(3,4)29-44)25-59-40(55)34-17-18-36(42(57)61-27-32-23-47(7,8)53-50(32,13)14)39-37(43(58)62-28-33-24-48(9,10)54-51(33,15)16)20-19-35(38(34)39)41(56)60-26-31-22-46(5,6)52-49(31,11)12/h17-20,30-33,52-54H,21-29H2,1-16H3
InChIKeyAFRNLHCJVOLMLG-UHFFFAOYSA-N
MW860.19 g/mol
LogP9.43
Rot. Bonds12

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

8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 158012284) has the molecular formula C51H77N3O8 and a molecular weight of 860.19 g/mol. Its IUPAC name is 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Name8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
PubChem CID158012284
Molecular FormulaC51H77N3O8
Molecular Weight860.19 g/mol
Exact Mass859.57
IUPAC Name8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(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)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)NC4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)C1
InChIInChI=1S/C51H77N3O8/c1-44(2)21-30(45(3,4)29-44)25-59-40(55)34-17-18-36(42(57)61-27-32-23-47(7,8)53-50(32,13)14)39-37(43(58)62-28-33-24-48(9,10)54-51(33,15)16)20-19-35(38(34)39)41(56)60-26-31-22-46(5,6)52-49(31,11)12/h17-20,30-33,52-54H,21-29H2,1-16H3
InChIKeyAFRNLHCJVOLMLG-UHFFFAOYSA-N
XLogP9.43
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.19
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylate
CID 138724261
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
CID 138724854
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
1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
CID 145268436
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
CID 157254174
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
CID 159599532
Tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
CID 122415039
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
2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
CID 138724121

Frequently Asked Questions

What is the IUPAC name of 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 158012284) is 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(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)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)NC4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)C1.
What is the InChIKey of 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is AFRNLHCJVOLMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H77N3O8/c1-44(2)21-30(45(3,4)29-44)25-59-40(55)34-17-18-36(42(57)61-27-32-23-47(7,8)53-50(32,13)14)39-37(43(58)62-28-33-24-48(9,10)54-51(33,15)16)20-19-35(38(34)39)41(56)60-26-31-22-46(5,6)52-49(31,11)12/h17-20,30-33,52-54H,21-29H2,1-16H3.
What are the key properties of 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 860.19 g/mol, XLogP of 9.43, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 158012284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).