7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C17H21N3O5 — CID 78454343

IUPAC7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOCC(=O)N1CCN2C(=O)C(Cc3ccc(O)cc3)NC(=O)C2C1
InChIInChI=1S/C17H21N3O5/c1-25-10-15(22)19-6-7-20-14(9-19)16(23)18-13(17(20)24)8-11-2-4-12(21)5-3-11/h2-5,13-14,21H,6-10H2,1H3,(H,18,23)
InChIKeyYDCMMCSXQFMSGC-UHFFFAOYSA-N
MW347.37 g/mol
LogP-0.88
Rot. Bonds4

About 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 78454343) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID78454343
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOCC(=O)N1CCN2C(=O)C(Cc3ccc(O)cc3)NC(=O)C2C1
InChIInChI=1S/C17H21N3O5/c1-25-10-15(22)19-6-7-20-14(9-19)16(23)18-13(17(20)24)8-11-2-4-12(21)5-3-11/h2-5,13-14,21H,6-10H2,1H3,(H,18,23)
InChIKeyYDCMMCSXQFMSGC-UHFFFAOYSA-N
XLogP-0.88
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7S,9aS)-2-(2-methoxyacetyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7156132
(7R,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461917
(7R,9aR)-2-(3-fluoro-4-methylbenzoyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461902
(7S,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(naphthalene-1-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859403
(7S,9aR)-2-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859076
(7S,9aS)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156136
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
(7S,9aR)-2-(4-chlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856861
(7R,9aR)-2-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461247
5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate
CID 11885856
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrole-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7161769
(7R,9aS)-7-benzyl-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156119

Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 78454343) is 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is COCC(=O)N1CCN2C(=O)C(Cc3ccc(O)cc3)NC(=O)C2C1.
What is the InChIKey of 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is YDCMMCSXQFMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-25-10-15(22)19-6-7-20-14(9-19)16(23)18-13(17(20)24)8-11-2-4-12(21)5-3-11/h2-5,13-14,21H,6-10H2,1H3,(H,18,23).
What are the key properties of 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 347.37 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 78454343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).