ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate

C20H24N2O5 — CID 7178475

IUPACethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate
SMILESCCOC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C20H24N2O5/c1-2-25-20(24)15-27-19-14-26-17(12-18(19)23)13-21-8-10-22(11-9-21)16-6-4-3-5-7-16/h3-7,12,14H,2,8-11,13,15H2,1H3
InChIKeyNHTRCBXUXTYNTB-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate

ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate (PubChem CID 7178475) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate
PubChem CID7178475
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nameethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate
SMILESCCOC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C20H24N2O5/c1-2-25-20(24)15-27-19-14-26-17(12-18(19)23)13-21-8-10-22(11-9-21)16-6-4-3-5-7-16/h3-7,12,14H,2,8-11,13,15H2,1H3
InChIKeyNHTRCBXUXTYNTB-UHFFFAOYSA-N
XLogP1.90
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate (CID 7178475) is ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate is CCOC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O.
What is the InChIKey of ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate?
The InChIKey is NHTRCBXUXTYNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-2-25-20(24)15-27-19-14-26-17(12-18(19)23)13-21-8-10-22(11-9-21)16-6-4-3-5-7-16/h3-7,12,14H,2,8-11,13,15H2,1H3.
What are the key properties of ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate?
ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate has a molecular weight of 372.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate is sourced from PubChem (CID 7178475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).