3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid

C28H27N3O7 — CID 45376895

IUPAC3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
SMILESO=C(O)CCN1CC2N(C(=O)OCc3ccccc3)OCC(=O)N2C(Cc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C28H27N3O7/c32-25-18-38-31(28(36)37-17-19-6-2-1-3-7-19)24-16-29(13-12-26(33)34)27(35)23(30(24)25)15-20-10-11-21-8-4-5-9-22(21)14-20/h1-11,14,23-24H,12-13,15-18H2,(H,33,34)
InChIKeyAMNJRVQAMBTNTC-UHFFFAOYSA-N
MW517.54 g/mol
LogP2.81
Rot. Bonds7

About 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid

3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid (PubChem CID 45376895) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
PubChem CID45376895
Molecular FormulaC28H27N3O7
Molecular Weight517.54 g/mol
Exact Mass517.18
IUPAC Name3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
SMILESO=C(O)CCN1CC2N(C(=O)OCc3ccccc3)OCC(=O)N2C(Cc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C28H27N3O7/c32-25-18-38-31(28(36)37-17-19-6-2-1-3-7-19)24-16-29(13-12-26(33)34)27(35)23(30(24)25)15-20-10-11-21-8-4-5-9-22(21)14-20/h1-11,14,23-24H,12-13,15-18H2,(H,33,34)
InChIKeyAMNJRVQAMBTNTC-UHFFFAOYSA-N
XLogP2.81
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S,6S)-3,6-dibenzyl-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
CID 170355883
benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 170418674
3-[(2S,5S,8aS)-7-(2-carboxyethyl)-5-[(4-fluorophenyl)methyl]-1-naphthalen-2-ylsulfonyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59079514
3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59968858
3-[(2S,5S,8aS)-5-benzyl-7-butyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59968860
(2S)-N-[(1S)-2-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340637
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide
CID 45377027
(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 87356540
(6S,9aS)-6-benzyl-8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889073

Frequently Asked Questions

What is the IUPAC name of 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid?
The IUPAC name of 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid (CID 45376895) is 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid.
What is the SMILES notation for 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid?
The canonical SMILES for 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid is O=C(O)CCN1CC2N(C(=O)OCc3ccccc3)OCC(=O)N2C(Cc2ccc3ccccc3c2)C1=O.
What is the InChIKey of 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid?
The InChIKey is AMNJRVQAMBTNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7/c32-25-18-38-31(28(36)37-17-19-6-2-1-3-7-19)24-16-29(13-12-26(33)34)27(35)23(30(24)25)15-20-10-11-21-8-4-5-9-22(21)14-20/h1-11,14,23-24H,12-13,15-18H2,(H,33,34).
What are the key properties of 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid?
3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid has a molecular weight of 517.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid is sourced from PubChem (CID 45376895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).