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

C54H84N4O12 — CID 138724265

IUPACtetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCON1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)c23)C1(C)C
InChIInChI=1S/C54H84N4O12/c1-47(2)25-33(51(9,10)55(47)63-17)29-67-43(59)37-21-22-39(45(61)69-31-35-27-49(5,6)57(65-19)53(35,13)14)42-40(46(62)70-32-36-28-50(7,8)58(66-20)54(36,15)16)24-23-38(41(37)42)44(60)68-30-34-26-48(3,4)56(64-18)52(34,11)12/h21-24,33-36H,25-32H2,1-20H3
InChIKeyIGWZGFFKTQKUJU-UHFFFAOYSA-N
MW981.28 g/mol
LogP9.23
Rot. Bonds16

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

tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 138724265) has the molecular formula C54H84N4O12 and a molecular weight of 981.28 g/mol. Its IUPAC name is tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Nametetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
PubChem CID138724265
Molecular FormulaC54H84N4O12
Molecular Weight981.28 g/mol
Exact Mass980.61
IUPAC Nametetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCON1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)c23)C1(C)C
InChIInChI=1S/C54H84N4O12/c1-47(2)25-33(51(9,10)55(47)63-17)29-67-43(59)37-21-22-39(45(61)69-31-35-27-49(5,6)57(65-19)53(35,13)14)42-40(46(62)70-32-36-28-50(7,8)58(66-20)54(36,15)16)24-23-38(41(37)42)44(60)68-30-34-26-48(3,4)56(64-18)52(34,11)12/h21-24,33-36H,25-32H2,1-20H3
InChIKeyIGWZGFFKTQKUJU-UHFFFAOYSA-N
XLogP9.23
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.28
LogP ≤ 59.23
H-Bond Donors ≤ 50
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
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
Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
CID 122415033
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
Tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
CID 129212657
Tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 129212742

Frequently Asked Questions

What is the IUPAC name of tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 138724265) is tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is CON1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)c23)C1(C)C.
What is the InChIKey of tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is IGWZGFFKTQKUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N4O12/c1-47(2)25-33(51(9,10)55(47)63-17)29-67-43(59)37-21-22-39(45(61)69-31-35-27-49(5,6)57(65-19)53(35,13)14)42-40(46(62)70-32-36-28-50(7,8)58(66-20)54(36,15)16)24-23-38(41(37)42)44(60)68-30-34-26-48(3,4)56(64-18)52(34,11)12/h21-24,33-36H,25-32H2,1-20H3.
What are the key properties of tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 981.28 g/mol, XLogP of 9.23, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 138724265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).