3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate

C51H76N4O12 — CID 140895346

IUPAC3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
SMILESCC1CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1O
InChIInChI=1S/C51H76N4O12/c1-30-16-37(48(8,9)52(30)60)26-64-41(56)33-17-31(18-34(21-33)42(57)65-27-38-23-45(2,3)53(61)49(38,10)11)32-19-35(43(58)66-28-39-24-46(4,5)54(62)50(39,12)13)22-36(20-32)44(59)67-29-40-25-47(6,7)55(63)51(40,14)15/h17-22,30,37-40,60-63H,16,23-29H2,1-15H3
InChIKeyPZCDEWUZGAZRJH-UHFFFAOYSA-N
MW937.18 g/mol
LogP8.66
Rot. Bonds13

About 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate

3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (PubChem CID 140895346) has the molecular formula C51H76N4O12 and a molecular weight of 937.18 g/mol. Its IUPAC name is 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
PubChem CID140895346
Molecular FormulaC51H76N4O12
Molecular Weight937.18 g/mol
Exact Mass936.55
IUPAC Name3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
SMILESCC1CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1O
InChIInChI=1S/C51H76N4O12/c1-30-16-37(48(8,9)52(30)60)26-64-41(56)33-17-31(18-34(21-33)42(57)65-27-38-23-45(2,3)53(61)49(38,10)11)32-19-35(43(58)66-28-39-24-46(4,5)54(62)50(39,12)13)22-36(20-32)44(59)67-29-40-25-47(6,7)55(63)51(40,14)15/h17-22,30,37-40,60-63H,16,23-29H2,1-15H3
InChIKeyPZCDEWUZGAZRJH-UHFFFAOYSA-N
XLogP8.66
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.18
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (CID 140895346) is 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is CC1CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1O.
What is the InChIKey of 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The InChIKey is PZCDEWUZGAZRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H76N4O12/c1-30-16-37(48(8,9)52(30)60)26-64-41(56)33-17-31(18-34(21-33)42(57)65-27-38-23-45(2,3)53(61)49(38,10)11)32-19-35(43(58)66-28-39-24-46(4,5)54(62)50(39,12)13)22-36(20-32)44(59)67-29-40-25-47(6,7)55(63)51(40,14)15/h17-22,30,37-40,60-63H,16,23-29H2,1-15H3.
What are the key properties of 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate has a molecular weight of 937.18 g/mol, XLogP of 8.66, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(1-hydroxy-2,2,5-trimethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 140895346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).