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

C56H86N4O12 — CID 138724257

IUPACbis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
SMILESCON1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)c3)c2)C1(C)C
InChIInChI=1S/C56H86N4O12/c1-49(2)27-41(53(9,10)57(49)65-17)31-69-45(61)37-21-35(22-38(25-37)46(62)70-32-42-28-50(3,4)58(66-18)54(42,11)12)36-23-39(47(63)71-33-43-29-51(5,6)59(67-19)55(43,13)14)26-40(24-36)48(64)72-34-44-30-52(7,8)60(68-20)56(44,15)16/h21-26,41-44H,27-34H2,1-20H3
InChIKeyRKIHDMBZMIXQIK-UHFFFAOYSA-N
MW1007.32 g/mol
LogP9.74
Rot. Bonds17

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

bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (PubChem CID 138724257) has the molecular formula C56H86N4O12 and a molecular weight of 1007.32 g/mol. Its IUPAC name is bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
PubChem CID138724257
Molecular FormulaC56H86N4O12
Molecular Weight1007.32 g/mol
Exact Mass1006.62
IUPAC Namebis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
SMILESCON1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)c3)c2)C1(C)C
InChIInChI=1S/C56H86N4O12/c1-49(2)27-41(53(9,10)57(49)65-17)31-69-45(61)37-21-35(22-38(25-37)46(62)70-32-42-28-50(3,4)58(66-18)54(42,11)12)36-23-39(47(63)71-33-43-29-51(5,6)59(67-19)55(43,13)14)26-40(24-36)48(64)72-34-44-30-52(7,8)60(68-20)56(44,15)16/h21-26,41-44H,27-34H2,1-20H3
InChIKeyRKIHDMBZMIXQIK-UHFFFAOYSA-N
XLogP9.74
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.32
LogP ≤ 59.74
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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Frequently Asked Questions

What is the IUPAC name of bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (CID 138724257) is bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is CON1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)c3)c2)C1(C)C.
What is the InChIKey of bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The InChIKey is RKIHDMBZMIXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86N4O12/c1-49(2)27-41(53(9,10)57(49)65-17)31-69-45(61)37-21-35(22-38(25-37)46(62)70-32-42-28-50(3,4)58(66-18)54(42,11)12)36-23-39(47(63)71-33-43-29-51(5,6)59(67-19)55(43,13)14)26-40(24-36)48(64)72-34-44-30-52(7,8)60(68-20)56(44,15)16/h21-26,41-44H,27-34H2,1-20H3.
What are the key properties of bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate has a molecular weight of 1007.32 g/mol, XLogP of 9.74, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 138724257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).