methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate

C18H20N2O6 — CID 171911145

IUPACmethyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C18H20N2O6/c1-24-18(23)11-19-6-8-20(9-7-19)16(21)12-25-14-4-2-13-3-5-17(22)26-15(13)10-14/h2-5,10H,6-9,11-12H2,1H3
InChIKeyRRBVLEIEJIDEAN-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.49
Rot. Bonds5

About methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate

methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate (PubChem CID 171911145) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
PubChem CID171911145
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C18H20N2O6/c1-24-18(23)11-19-6-8-20(9-7-19)16(21)12-25-14-4-2-13-3-5-17(22)26-15(13)10-14/h2-5,10H,6-9,11-12H2,1H3
InChIKeyRRBVLEIEJIDEAN-UHFFFAOYSA-N
XLogP0.49
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387315
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 16504594
7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 92539156
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 120807788
7-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55389703
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
CID 171386257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate (CID 171911145) is methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1.
What is the InChIKey of methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
The InChIKey is RRBVLEIEJIDEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-24-18(23)11-19-6-8-20(9-7-19)16(21)12-25-14-4-2-13-3-5-17(22)26-15(13)10-14/h2-5,10H,6-9,11-12H2,1H3.
What are the key properties of methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate has a molecular weight of 360.37 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 171911145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).