4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one

C23H25N3O4 — CID 171387322

IUPAC4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCN(c4ccncc4)CC3)c12
InChIInChI=1S/C23H25N3O4/c1-3-17-14-22(28)30-20-13-16(2)12-19(23(17)20)29-15-21(27)26-10-8-25(9-11-26)18-4-6-24-7-5-18/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyDKPMCOSJSMOWLX-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.79
Rot. Bonds5

About 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one

4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one (PubChem CID 171387322) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
PubChem CID171387322
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCN(c4ccncc4)CC3)c12
InChIInChI=1S/C23H25N3O4/c1-3-17-14-22(28)30-20-13-16(2)12-19(23(17)20)29-15-21(27)26-10-8-25(9-11-26)18-4-6-24-7-5-18/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyDKPMCOSJSMOWLX-UHFFFAOYSA-N
XLogP2.79
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one
CID 4972083
(3aS,6aS)-5-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171914201
(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 171908720
5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171909404
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
2-(2-chlorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254024

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one?
The IUPAC name of 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one (CID 171387322) is 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one.
What is the SMILES notation for 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one?
The canonical SMILES for 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCN(c4ccncc4)CC3)c12.
What is the InChIKey of 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one?
The InChIKey is DKPMCOSJSMOWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-17-14-22(28)30-20-13-16(2)12-19(23(17)20)29-15-21(27)26-10-8-25(9-11-26)18-4-6-24-7-5-18/h4-7,12-14H,3,8-11,15H2,1-2H3.
What are the key properties of 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one?
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one has a molecular weight of 407.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one is sourced from PubChem (CID 171387322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).