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

C66H76N4O12 — CID 122415081

IUPAC1-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
SMILESCC1(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(Oc5ccccc5)C4(C)C)c(C(=O)OC4CC(C)(C)N(Oc5ccccc5)C4(C)C)ccc3c2C(=O)OC2CCN(Oc3ccccc3)C2)C(C)(C)N1Oc1ccccc1
InChIInChI=1S/C66H76N4O12/c1-61(2)39-52(64(7,8)68(61)80-44-27-19-14-20-28-44)76-57(71)50-35-34-49-48(55(50)59(73)75-47-37-38-67(42-47)79-43-25-17-13-18-26-43)33-36-51(58(72)77-53-40-62(3,4)69(65(53,9)10)81-45-29-21-15-22-30-45)56(49)60(74)78-54-41-63(5,6)70(66(54,11)12)82-46-31-23-16-24-32-46/h13-36,47,52-54H,37-42H2,1-12H3
InChIKeyYQODHGOUJKMWKT-UHFFFAOYSA-N
MW1117.35 g/mol
LogP12.41
Rot. Bonds16

About 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

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 (PubChem CID 122415081) has the molecular formula C66H76N4O12 and a molecular weight of 1117.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID122415081
Molecular FormulaC66H76N4O12
Molecular Weight1117.35 g/mol
Exact Mass1116.55
IUPAC Name1-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
SMILESCC1(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(Oc5ccccc5)C4(C)C)c(C(=O)OC4CC(C)(C)N(Oc5ccccc5)C4(C)C)ccc3c2C(=O)OC2CCN(Oc3ccccc3)C2)C(C)(C)N1Oc1ccccc1
InChIInChI=1S/C66H76N4O12/c1-61(2)39-52(64(7,8)68(61)80-44-27-19-14-20-28-44)76-57(71)50-35-34-49-48(55(50)59(73)75-47-37-38-67(42-47)79-43-25-17-13-18-26-43)33-36-51(58(72)77-53-40-62(3,4)69(65(53,9)10)81-45-29-21-15-22-30-45)56(49)60(74)78-54-41-63(5,6)70(66(54,11)12)82-46-31-23-16-24-32-46/h13-36,47,52-54H,37-42H2,1-12H3
InChIKeyYQODHGOUJKMWKT-UHFFFAOYSA-N
XLogP12.41
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.35
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
CID 122415033
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(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418438
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(Oc5ccccc5)C4(C)C)c(C(=O)OC4CC(C)(C)N(Oc5ccccc5)C4(C)C)ccc3c2C(=O)OC2CCN(Oc3ccccc3)C2)C(C)(C)N1Oc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YQODHGOUJKMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H76N4O12/c1-61(2)39-52(64(7,8)68(61)80-44-27-19-14-20-28-44)76-57(71)50-35-34-49-48(55(50)59(73)75-47-37-38-67(42-47)79-43-25-17-13-18-26-43)33-36-51(58(72)77-53-40-62(3,4)69(65(53,9)10)81-45-29-21-15-22-30-45)56(49)60(74)78-54-41-63(5,6)70(66(54,11)12)82-46-31-23-16-24-32-46/h13-36,47,52-54H,37-42H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1117.35 g/mol, XLogP of 12.41, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122415081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).