bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate

C42H52Cl2N4O6 — CID 67510954

IUPACbis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate
SMILESO=C(OC1CCCN(CC(=O)N2CCC(C=Cc3ccc(Cl)cc3)CC2)C1)C(=O)OC1CCCN(CC(=O)N2CCC(C=Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C42H52Cl2N4O6/c43-35-13-9-31(10-14-35)5-7-33-17-23-47(24-18-33)39(49)29-45-21-1-3-37(27-45)53-41(51)42(52)54-38-4-2-22-46(28-38)30-40(50)48-25-19-34(20-26-48)8-6-32-11-15-36(44)16-12-32/h5-16,33-34,37-38H,1-4,17-30H2
InChIKeyKDSZGNWHIFSHHR-UHFFFAOYSA-N
MW779.81 g/mol
LogP6.21
Rot. Bonds10

About bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate

bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate (PubChem CID 67510954) has the molecular formula C42H52Cl2N4O6 and a molecular weight of 779.81 g/mol. Its IUPAC name is bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate.

Molecular Properties

Compound Namebis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate
PubChem CID67510954
Molecular FormulaC42H52Cl2N4O6
Molecular Weight779.81 g/mol
Exact Mass778.33
IUPAC Namebis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate
SMILESO=C(OC1CCCN(CC(=O)N2CCC(C=Cc3ccc(Cl)cc3)CC2)C1)C(=O)OC1CCCN(CC(=O)N2CCC(C=Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C42H52Cl2N4O6/c43-35-13-9-31(10-14-35)5-7-33-17-23-47(24-18-33)39(49)29-45-21-1-3-37(27-45)53-41(51)42(52)54-38-4-2-22-46(28-38)30-40(50)48-25-19-34(20-26-48)8-6-32-11-15-36(44)16-12-32/h5-16,33-34,37-38H,1-4,17-30H2
InChIKeyKDSZGNWHIFSHHR-UHFFFAOYSA-N
XLogP6.21
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.81
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-piperazin-1-ylethanone
CID 67512221
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid
CID 160757568
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 59686413
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
CID 162336897
1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride
CID 162334768
2-[(3S)-3-aminopiperidin-1-yl]-1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
CID 67442460
1-[4-[(E)-2-(3-chlorophenyl)ethenyl]piperidin-1-yl]-2-piperazin-1-ylethanone
CID 59686392
4-[(E)-2-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]ethenyl]benzamide
CID 59686459
1-[4-[(E)-2-(2-fluorophenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
CID 162339607
1-[4-[(E)-2-(2-fluorophenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686471
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087

Frequently Asked Questions

What is the IUPAC name of bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate?
The IUPAC name of bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate (CID 67510954) is bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate.
What is the SMILES notation for bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate?
The canonical SMILES for bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate is O=C(OC1CCCN(CC(=O)N2CCC(C=Cc3ccc(Cl)cc3)CC2)C1)C(=O)OC1CCCN(CC(=O)N2CCC(C=Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate?
The InChIKey is KDSZGNWHIFSHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52Cl2N4O6/c43-35-13-9-31(10-14-35)5-7-33-17-23-47(24-18-33)39(49)29-45-21-1-3-37(27-45)53-41(51)42(52)54-38-4-2-22-46(28-38)30-40(50)48-25-19-34(20-26-48)8-6-32-11-15-36(44)16-12-32/h5-16,33-34,37-38H,1-4,17-30H2.
What are the key properties of bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate?
bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate has a molecular weight of 779.81 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate is sourced from PubChem (CID 67510954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).