5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide

C14H17N3O5 — CID 163138479

IUPAC5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide
SMILESO=C1NC(Cc2ccc(O)c([NH+]([O-])O)c2)C(=O)N2CCCC12
InChIInChI=1S/C14H17N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,17-18,21H,1-2,5-6H2,(H,15,19)
InChIKeyIWNDYBJAHKWRLO-UHFFFAOYSA-N
MW307.31 g/mol
LogP-1.17
Rot. Bonds3

About 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide

5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide (PubChem CID 163138479) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide.

Molecular Properties

Compound Name5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide
PubChem CID163138479
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide
SMILESO=C1NC(Cc2ccc(O)c([NH+]([O-])O)c2)C(=O)N2CCCC12
InChIInChI=1S/C14H17N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,17-18,21H,1-2,5-6H2,(H,15,19)
InChIKeyIWNDYBJAHKWRLO-UHFFFAOYSA-N
XLogP-1.17
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 10474447
(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
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
(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
(3R,6R,9R,12S,15R)-3,6-bis[(4-hydroxyphenyl)methyl]-7-methyl-9,12-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 162934765
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 10724206
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 132962147
(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 155565792
(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160762
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide?
The IUPAC name of 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide (CID 163138479) is 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide.
What is the SMILES notation for 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide?
The canonical SMILES for 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide is O=C1NC(Cc2ccc(O)c([NH+]([O-])O)c2)C(=O)N2CCCC12.
What is the InChIKey of 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide?
The InChIKey is IWNDYBJAHKWRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,17-18,21H,1-2,5-6H2,(H,15,19).
What are the key properties of 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide?
5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide has a molecular weight of 307.31 g/mol, XLogP of -1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide is sourced from PubChem (CID 163138479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).