2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide

C21H27N3O4 — CID 7178529

IUPAC2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide
SMILESCCCNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C21H27N3O4/c1-2-8-22-21(26)16-28-20-15-27-18(13-19(20)25)14-23-9-11-24(12-10-23)17-6-4-3-5-7-17/h3-7,13,15H,2,8-12,14,16H2,1H3,(H,22,26)
InChIKeyLLROEQRZUSJVKH-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.87
Rot. Bonds8

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

2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide (PubChem CID 7178529) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide.

Molecular Properties

Compound Name2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide
PubChem CID7178529
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide
SMILESCCCNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C21H27N3O4/c1-2-8-22-21(26)16-28-20-15-27-18(13-19(20)25)14-23-9-11-24(12-10-23)17-6-4-3-5-7-17/h3-7,13,15H,2,8-12,14,16H2,1H3,(H,22,26)
InChIKeyLLROEQRZUSJVKH-UHFFFAOYSA-N
XLogP1.87
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
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]oxy-N-propylacetamide?
The IUPAC name of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide (CID 7178529) is 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide.
What is the SMILES notation for 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide?
The canonical SMILES for 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide is CCCNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O.
What is the InChIKey of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide?
The InChIKey is LLROEQRZUSJVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-8-22-21(26)16-28-20-15-27-18(13-19(20)25)14-23-9-11-24(12-10-23)17-6-4-3-5-7-17/h3-7,13,15H,2,8-12,14,16H2,1H3,(H,22,26).
What are the key properties of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide?
2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propylacetamide has a molecular weight of 385.46 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 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]oxy-N-propylacetamide is sourced from PubChem (CID 7178529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).