bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate

C36H48N4O6 — CID 67748279

IUPACbis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ON1CCC(COc2ccc(N3CCCC3)cc2)CC1)ON1CCC(COc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C36H48N4O6/c41-35(45-39-23-15-29(16-24-39)27-43-33-9-5-31(6-10-33)37-19-1-2-20-37)13-14-36(42)46-40-25-17-30(18-26-40)28-44-34-11-7-32(8-12-34)38-21-3-4-22-38/h5-14,29-30H,1-4,15-28H2/b14-13+
InChIKeyGITGAZPGHMKRBN-BUHFOSPRSA-N
MW632.80 g/mol
LogP5.24
Rot. Bonds12

About bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate

bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate (PubChem CID 67748279) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate
PubChem CID67748279
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Namebis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ON1CCC(COc2ccc(N3CCCC3)cc2)CC1)ON1CCC(COc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C36H48N4O6/c41-35(45-39-23-15-29(16-24-39)27-43-33-9-5-31(6-10-33)37-19-1-2-20-37)13-14-36(42)46-40-25-17-30(18-26-40)28-44-34-11-7-32(8-12-34)38-21-3-4-22-38/h5-14,29-30H,1-4,15-28H2/b14-13+
InChIKeyGITGAZPGHMKRBN-BUHFOSPRSA-N
XLogP5.24
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate (CID 67748279) is bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)ON1CCC(COc2ccc(N3CCCC3)cc2)CC1)ON1CCC(COc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate?
The InChIKey is GITGAZPGHMKRBN-BUHFOSPRSA-N. The full InChI is InChI=1S/C36H48N4O6/c41-35(45-39-23-15-29(16-24-39)27-43-33-9-5-31(6-10-33)37-19-1-2-20-37)13-14-36(42)46-40-25-17-30(18-26-40)28-44-34-11-7-32(8-12-34)38-21-3-4-22-38/h5-14,29-30H,1-4,15-28H2/b14-13+.
What are the key properties of bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate?
bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate has a molecular weight of 632.80 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67748279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).