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

C21H25N3O5 — CID 171907332

IUPAC2-[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
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCN4CCNC(=O)C4C3)c12
InChIInChI=1S/C21H25N3O5/c1-3-14-10-19(26)29-17-9-13(2)8-16(20(14)17)28-12-18(25)24-7-6-23-5-4-22-21(27)15(23)11-24/h8-10,15H,3-7,11-12H2,1-2H3,(H,22,27)
InChIKeyHJEOXZMJWITVAS-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.69
Rot. Bonds4

About 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

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 (PubChem CID 171907332) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171907332
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name2-[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
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCN4CCNC(=O)C4C3)c12
InChIInChI=1S/C21H25N3O5/c1-3-14-10-19(26)29-17-9-13(2)8-16(20(14)17)28-12-18(25)24-7-6-23-5-4-22-21(27)15(23)11-24/h8-10,15H,3-7,11-12H2,1-2H3,(H,22,27)
InChIKeyHJEOXZMJWITVAS-UHFFFAOYSA-N
XLogP0.69
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.69
H-Bond Donors ≤ 51
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
(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-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
(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
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 171386833
4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
CID 171914586
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
CID 99796950
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one
CID 4972083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCN4CCNC(=O)C4C3)c12.
What is the InChIKey of 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?
The InChIKey is HJEOXZMJWITVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-14-10-19(26)29-17-9-13(2)8-16(20(14)17)28-12-18(25)24-7-6-23-5-4-22-21(27)15(23)11-24/h8-10,15H,3-7,11-12H2,1-2H3,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 399.45 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171907332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).