3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C13H14N2O3 — CID 162864462

IUPAC3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NC(c2ccc(O)cc2)C(=O)N2CCCC12
InChIInChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)
InChIKeyYRAFZFCIBRUNBN-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.55
Rot. Bonds1

About 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 162864462) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID162864462
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NC(c2ccc(O)cc2)C(=O)N2CCCC12
InChIInChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)
InChIKeyYRAFZFCIBRUNBN-UHFFFAOYSA-N
XLogP0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 131896652
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
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,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid
CID 23863740
(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
(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,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 10841823
(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 23426982
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 162864462) is 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1NC(c2ccc(O)cc2)C(=O)N2CCCC12.
What is the InChIKey of 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YRAFZFCIBRUNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17).
What are the key properties of 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 246.27 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 162864462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).