bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate

C20H24N4O8 — CID 122482361

IUPACbis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C20H24N4O8/c25-15(31-9-11-19(29)23-7-1-3-13(23)17(27)21-11)5-6-16(26)32-10-12-20(30)24-8-2-4-14(24)18(28)22-12/h5-6,11-14H,1-4,7-10H2,(H,21,27)(H,22,28)/b6-5+/t11-,12-,13-,14-/m0/s1
InChIKeyQVSPWRGPDVYIFO-TXNPXBIASA-N
MW448.43 g/mol
LogP-2.39
Rot. Bonds6

About bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate

bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate (PubChem CID 122482361) has the molecular formula C20H24N4O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
PubChem CID122482361
Molecular FormulaC20H24N4O8
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Namebis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C20H24N4O8/c25-15(31-9-11-19(29)23-7-1-3-13(23)17(27)21-11)5-6-16(26)32-10-12-20(30)24-8-2-4-14(24)18(28)22-12/h5-6,11-14H,1-4,7-10H2,(H,21,27)(H,22,28)/b6-5+/t11-,12-,13-,14-/m0/s1
InChIKeyQVSPWRGPDVYIFO-TXNPXBIASA-N
XLogP-2.39
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate with MolForge

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Related Compounds

[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate
CID 166249207
[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(5-chloro-2-methyl-3-pyridinyl)acetate
CID 167987611
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea
CID 58843266
3-(2-methylsulfinylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 163049501
(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
CID 101219153
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 3082707
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
(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
4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate
CID 145134583

Frequently Asked Questions

What is the IUPAC name of bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate (CID 122482361) is bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate?
The InChIKey is QVSPWRGPDVYIFO-TXNPXBIASA-N. The full InChI is InChI=1S/C20H24N4O8/c25-15(31-9-11-19(29)23-7-1-3-13(23)17(27)21-11)5-6-16(26)32-10-12-20(30)24-8-2-4-14(24)18(28)22-12/h5-6,11-14H,1-4,7-10H2,(H,21,27)(H,22,28)/b6-5+/t11-,12-,13-,14-/m0/s1.
What are the key properties of bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate?
bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate has a molecular weight of 448.43 g/mol, XLogP of -2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122482361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).