dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

C39H48N4O6 — CID 22378418

IUPACdibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
SMILESO=C(CC(C(=O)OCc1ccccc1)N1CCN(CC2CN(CC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1)OCc1ccccc1
InChIInChI=1S/C39H48N4O6/c44-37(47-29-33-12-6-2-7-13-33)24-36(38(45)48-30-34-14-8-3-9-15-34)42-22-20-41(21-23-42)27-35-28-43(39(46)49-35)26-32-16-18-40(19-17-32)25-31-10-4-1-5-11-31/h1-15,32,35-36H,16-30H2
InChIKeyWOXUCQFYJJYIOV-UHFFFAOYSA-N
MW668.84 g/mol
LogP4.58
Rot. Bonds14

About dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (PubChem CID 22378418) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
PubChem CID22378418
Molecular FormulaC39H48N4O6
Molecular Weight668.84 g/mol
Exact Mass668.36
IUPAC Namedibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
SMILESO=C(CC(C(=O)OCc1ccccc1)N1CCN(CC2CN(CC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1)OCc1ccccc1
InChIInChI=1S/C39H48N4O6/c44-37(47-29-33-12-6-2-7-13-33)24-36(38(45)48-30-34-14-8-3-9-15-34)42-22-20-41(21-23-42)27-35-28-43(39(46)49-35)26-32-16-18-40(19-17-32)25-31-10-4-1-5-11-31/h1-15,32,35-36H,16-30H2
InChIKeyWOXUCQFYJJYIOV-UHFFFAOYSA-N
XLogP4.58
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
The IUPAC name of dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (CID 22378418) is dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.
What is the SMILES notation for dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
The canonical SMILES for dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is O=C(CC(C(=O)OCc1ccccc1)N1CCN(CC2CN(CC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
The InChIKey is WOXUCQFYJJYIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O6/c44-37(47-29-33-12-6-2-7-13-33)24-36(38(45)48-30-34-14-8-3-9-15-34)42-22-20-41(21-23-42)27-35-28-43(39(46)49-35)26-32-16-18-40(19-17-32)25-31-10-4-1-5-11-31/h1-15,32,35-36H,16-30H2.
What are the key properties of dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?
dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate has a molecular weight of 668.84 g/mol, XLogP of 4.58, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is sourced from PubChem (CID 22378418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).