methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate

C26H28N2O5 — CID 16812841

IUPACmethyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)cc1
InChIInChI=1S/C26H28N2O5/c1-31-26(30)22-9-7-21(8-10-22)18-33-25-19-32-23(15-24(25)29)17-28-13-11-27(12-14-28)16-20-5-3-2-4-6-20/h2-10,15,19H,11-14,16-18H2,1H3
InChIKeyOMCAXPTTXVMCMI-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.32
Rot. Bonds8

About methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate

methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate (PubChem CID 16812841) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
PubChem CID16812841
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)cc1
InChIInChI=1S/C26H28N2O5/c1-31-26(30)22-9-7-21(8-10-22)18-33-25-19-32-23(15-24(25)29)17-28-13-11-27(12-14-28)16-20-5-3-2-4-6-20/h2-10,15,19H,11-14,16-18H2,1H3
InChIKeyOMCAXPTTXVMCMI-UHFFFAOYSA-N
XLogP3.32
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate with MolForge

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Related Compounds

N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
N-(1-benzylpiperidin-4-yl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42227002
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 18575664
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803011
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586
2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
CID 46084090
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate (CID 16812841) is methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)cc1.
What is the InChIKey of methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
The InChIKey is OMCAXPTTXVMCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-31-26(30)22-9-7-21(8-10-22)18-33-25-19-32-23(15-24(25)29)17-28-13-11-27(12-14-28)16-20-5-3-2-4-6-20/h2-10,15,19H,11-14,16-18H2,1H3.
What are the key properties of methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 16812841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).