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

C18H19N3O3 — CID 7178484

IUPAC2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile
SMILESN#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C18H19N3O3/c19-6-11-23-18-14-24-16(12-17(18)22)13-20-7-9-21(10-8-20)15-4-2-1-3-5-15/h1-5,12,14H,7-11,13H2
InChIKeyACXLONXGKMCKHC-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.86
Rot. Bonds5

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

2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile (PubChem CID 7178484) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile
PubChem CID7178484
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile
SMILESN#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C18H19N3O3/c19-6-11-23-18-14-24-16(12-17(18)22)13-20-7-9-21(10-8-20)15-4-2-1-3-5-15/h1-5,12,14H,7-11,13H2
InChIKeyACXLONXGKMCKHC-UHFFFAOYSA-N
XLogP1.86
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile?
The IUPAC name of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile (CID 7178484) is 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile.
What is the SMILES notation for 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile?
The canonical SMILES for 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile is N#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O.
What is the InChIKey of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile?
The InChIKey is ACXLONXGKMCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c19-6-11-23-18-14-24-16(12-17(18)22)13-20-7-9-21(10-8-20)15-4-2-1-3-5-15/h1-5,12,14H,7-11,13H2.
What are the key properties of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile?
2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile is sourced from PubChem (CID 7178484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).