bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate

C52H62N4O8 — CID 57310468

IUPACbis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate
SMILESCN1C(=O)CCc2c(OCC(CN3CCC(Cc4ccccc4)CC3)OC(=O)C(=O)OC(COc3cccc4c3CCC(=O)N4C)CN3CCC(Cc4ccccc4)CC3)cccc21
InChIInChI=1S/C52H62N4O8/c1-53-45-15-9-17-47(43(45)19-21-49(53)57)61-35-41(33-55-27-23-39(24-28-55)31-37-11-5-3-6-12-37)63-51(59)52(60)64-42(34-56-29-25-40(26-30-56)32-38-13-7-4-8-14-38)36-62-48-18-10-16-46-44(48)20-22-50(58)54(46)2/h3-18,39-42H,19-36H2,1-2H3
InChIKeySDWCVYFWHBSTMA-UHFFFAOYSA-N
MW871.09 g/mol
LogP6.70
Rot. Bonds16

About bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate

bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate (PubChem CID 57310468) has the molecular formula C52H62N4O8 and a molecular weight of 871.09 g/mol. Its IUPAC name is bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate
PubChem CID57310468
Molecular FormulaC52H62N4O8
Molecular Weight871.09 g/mol
Exact Mass870.46
IUPAC Namebis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate
SMILESCN1C(=O)CCc2c(OCC(CN3CCC(Cc4ccccc4)CC3)OC(=O)C(=O)OC(COc3cccc4c3CCC(=O)N4C)CN3CCC(Cc4ccccc4)CC3)cccc21
InChIInChI=1S/C52H62N4O8/c1-53-45-15-9-17-47(43(45)19-21-49(53)57)61-35-41(33-55-27-23-39(24-28-55)31-37-11-5-3-6-12-37)63-51(59)52(60)64-42(34-56-29-25-40(26-30-56)32-38-13-7-4-8-14-38)36-62-48-18-10-16-46-44(48)20-22-50(58)54(46)2/h3-18,39-42H,19-36H2,1-2H3
InChIKeySDWCVYFWHBSTMA-UHFFFAOYSA-N
XLogP6.70
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
CID 57287339
5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;oxalic acid
CID 12899470
1-(4-benzylpiperidin-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 18807405
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
5-[3-(4-benzylpiperidin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 3060986
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 22377667
1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 73351214
1-benzyl-5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one;hydrochloride
CID 24845900
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809
3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate?
The IUPAC name of bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate (CID 57310468) is bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate.
What is the SMILES notation for bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate?
The canonical SMILES for bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate is CN1C(=O)CCc2c(OCC(CN3CCC(Cc4ccccc4)CC3)OC(=O)C(=O)OC(COc3cccc4c3CCC(=O)N4C)CN3CCC(Cc4ccccc4)CC3)cccc21.
What is the InChIKey of bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate?
The InChIKey is SDWCVYFWHBSTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N4O8/c1-53-45-15-9-17-47(43(45)19-21-49(53)57)61-35-41(33-55-27-23-39(24-28-55)31-37-11-5-3-6-12-37)63-51(59)52(60)64-42(34-56-29-25-40(26-30-56)32-38-13-7-4-8-14-38)36-62-48-18-10-16-46-44(48)20-22-50(58)54(46)2/h3-18,39-42H,19-36H2,1-2H3.
What are the key properties of bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate?
bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate has a molecular weight of 871.09 g/mol, XLogP of 6.70, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-benzylpiperidin-1-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)oxy]propan-2-yl] oxalate is sourced from PubChem (CID 57310468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).