tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate

C50H76N4O12 — CID 129212742

IUPACtetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(OC)C3(C)C)c3cc(C(=O)OC4CC(C)(C)N(OC)C4(C)C)cc(C(=O)OC4CC(C)(C)N(OC)C4(C)C)c3c2)C1(C)C
InChIInChI=1S/C50H76N4O12/c1-43(2)25-35(47(9,10)51(43)59-17)63-39(55)29-21-31-32(33(23-29)41(57)65-37-27-45(5,6)53(61-19)49(37,13)14)22-30(40(56)64-36-26-44(3,4)52(60-18)48(36,11)12)24-34(31)42(58)66-38-28-46(7,8)54(62-20)50(38,15)16/h21-24,35-38H,25-28H2,1-20H3
InChIKeyVIOUOSQWVVOVCI-UHFFFAOYSA-N
MW925.17 g/mol
LogP8.24
Rot. Bonds12

About tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate

tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate (PubChem CID 129212742) has the molecular formula C50H76N4O12 and a molecular weight of 925.17 g/mol. Its IUPAC name is tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
PubChem CID129212742
Molecular FormulaC50H76N4O12
Molecular Weight925.17 g/mol
Exact Mass924.55
IUPAC Nametetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(OC)C3(C)C)c3cc(C(=O)OC4CC(C)(C)N(OC)C4(C)C)cc(C(=O)OC4CC(C)(C)N(OC)C4(C)C)c3c2)C1(C)C
InChIInChI=1S/C50H76N4O12/c1-43(2)25-35(47(9,10)51(43)59-17)63-39(55)29-21-31-32(33(23-29)41(57)65-37-27-45(5,6)53(61-19)49(37,13)14)22-30(40(56)64-36-26-44(3,4)52(60-18)48(36,11)12)24-34(31)42(58)66-38-28-46(7,8)54(62-20)50(38,15)16/h21-24,35-38H,25-28H2,1-20H3
InChIKeyVIOUOSQWVVOVCI-UHFFFAOYSA-N
XLogP8.24
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.17
LogP ≤ 58.24
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

Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
CID 122415014
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(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415059
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
1-O-(1-phenoxypyrrolidin-3-yl) 2-O,5-O,6-O-tris(2,2,5,5-tetramethyl-1-phenoxypyrrolidin-3-yl) naphthalene-1,2,5,6-tetracarboxylate
CID 122415081
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
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

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
The IUPAC name of tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate (CID 129212742) is tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate is CON1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(OC)C3(C)C)c3cc(C(=O)OC4CC(C)(C)N(OC)C4(C)C)cc(C(=O)OC4CC(C)(C)N(OC)C4(C)C)c3c2)C1(C)C.
What is the InChIKey of tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
The InChIKey is VIOUOSQWVVOVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N4O12/c1-43(2)25-35(47(9,10)51(43)59-17)63-39(55)29-21-31-32(33(23-29)41(57)65-37-27-45(5,6)53(61-19)49(37,13)14)22-30(40(56)64-36-26-44(3,4)52(60-18)48(36,11)12)24-34(31)42(58)66-38-28-46(7,8)54(62-20)50(38,15)16/h21-24,35-38H,25-28H2,1-20H3.
What are the key properties of tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate has a molecular weight of 925.17 g/mol, XLogP of 8.24, 12 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) naphthalene-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 129212742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).