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

C22H27N3O6 — CID 18575691

IUPACethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H27N3O6/c1-2-29-22(28)13-23-21(27)16-31-20-15-30-18(12-19(20)26)14-24-8-10-25(11-9-24)17-6-4-3-5-7-17/h3-7,12,15H,2,8-11,13-14,16H2,1H3,(H,23,27)
InChIKeyVPUXKBHMSIDQAP-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.02
Rot. Bonds9

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

ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate (PubChem CID 18575691) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate
PubChem CID18575691
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H27N3O6/c1-2-29-22(28)13-23-21(27)16-31-20-15-30-18(12-19(20)26)14-24-8-10-25(11-9-24)17-6-4-3-5-7-17/h3-7,12,15H,2,8-11,13-14,16H2,1H3,(H,23,27)
InChIKeyVPUXKBHMSIDQAP-UHFFFAOYSA-N
XLogP1.02
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate (CID 18575691) is ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate is CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O.
What is the InChIKey of ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate?
The InChIKey is VPUXKBHMSIDQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-2-29-22(28)13-23-21(27)16-31-20-15-30-18(12-19(20)26)14-24-8-10-25(11-9-24)17-6-4-3-5-7-17/h3-7,12,15H,2,8-11,13-14,16H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate?
ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate has a molecular weight of 429.47 g/mol, XLogP of 1.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetyl]amino]acetate is sourced from PubChem (CID 18575691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).