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

C21H27N3O4 — CID 7178544

IUPAC2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C21H27N3O4/c1-16(2)22-21(26)15-28-20-14-27-18(12-19(20)25)13-23-8-10-24(11-9-23)17-6-4-3-5-7-17/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,22,26)
InChIKeyZLVOUPOTPYHLME-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.87
Rot. Bonds7

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

2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide (PubChem CID 7178544) 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-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide
PubChem CID7178544
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-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C21H27N3O4/c1-16(2)22-21(26)15-28-20-14-27-18(12-19(20)25)13-23-8-10-24(11-9-23)17-6-4-3-5-7-17/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,22,26)
InChIKeyZLVOUPOTPYHLME-UHFFFAOYSA-N
XLogP1.87
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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-propan-2-ylacetamide?
The IUPAC name of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide (CID 7178544) is 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is ZLVOUPOTPYHLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-16(2)22-21(26)15-28-20-14-27-18(12-19(20)25)13-23-8-10-24(11-9-23)17-6-4-3-5-7-17/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide?
2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxy-N-propan-2-ylacetamide has a molecular weight of 385.46 g/mol, XLogP of 1.87, 7 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-propan-2-ylacetamide is sourced from PubChem (CID 7178544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).