3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide

C17H22N4O5 — CID 163133591

IUPAC3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide
SMILESO=C(CC[NH+]([O-])O)NC1CCN2C(=O)C(Cc3ccccc3)NC(=O)C12
InChIInChI=1S/C17H22N4O5/c22-14(7-9-21(25)26)18-12-6-8-20-15(12)16(23)19-13(17(20)24)10-11-4-2-1-3-5-11/h1-5,12-13,15,21,25H,6-10H2,(H,18,22)(H,19,23)
InChIKeyHBTAMWHFQJUWRR-UHFFFAOYSA-N
MW362.39 g/mol
LogP-2.02
Rot. Bonds6

About 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide

3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide (PubChem CID 163133591) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide.

Molecular Properties

Compound Name3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide
PubChem CID163133591
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide
SMILESO=C(CC[NH+]([O-])O)NC1CCN2C(=O)C(Cc3ccccc3)NC(=O)C12
InChIInChI=1S/C17H22N4O5/c22-14(7-9-21(25)26)18-12-6-8-20-15(12)16(23)19-13(17(20)24)10-11-4-2-1-3-5-11/h1-5,12-13,15,21,25H,6-10H2,(H,18,22)(H,19,23)
InChIKeyHBTAMWHFQJUWRR-UHFFFAOYSA-N
XLogP-2.02
TPSA126.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,8S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]pyrazine-2-carboxamide
CID 162810844
4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941416
6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
CID 159946650
N-(1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)benzamide
CID 3691257
(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160882
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
7-benzyl-2-(cyclohexanecarbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73135129
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(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
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
CID 59894799

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide?
The IUPAC name of 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide (CID 163133591) is 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide.
What is the SMILES notation for 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide?
The canonical SMILES for 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide is O=C(CC[NH+]([O-])O)NC1CCN2C(=O)C(Cc3ccccc3)NC(=O)C12.
What is the InChIKey of 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide?
The InChIKey is HBTAMWHFQJUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c22-14(7-9-21(25)26)18-12-6-8-20-15(12)16(23)19-13(17(20)24)10-11-4-2-1-3-5-11/h1-5,12-13,15,21,25H,6-10H2,(H,18,22)(H,19,23).
What are the key properties of 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide?
3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide has a molecular weight of 362.39 g/mol, XLogP of -2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide is sourced from PubChem (CID 163133591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).