(3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C13H18N4O2 — CID 97401736

IUPAC(3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1=O
InChIInChI=1S/C13H18N4O2/c1-19-5-4-16-7-10-8-17(9-11(10)13(16)18)12-6-14-2-3-15-12/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyDNPKXHMUNRVBEU-MNOVXSKESA-N
MW262.31 g/mol
LogP0.02
Rot. Bonds4

About (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401736) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401736
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1=O
InChIInChI=1S/C13H18N4O2/c1-19-5-4-16-7-10-8-17(9-11(10)13(16)18)12-6-14-2-3-15-12/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyDNPKXHMUNRVBEU-MNOVXSKESA-N
XLogP0.02
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 97401751
(3aR,6aS)-5-(2-methylpropyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507787
(4R)-4-[[[3-(dimethylamino)pyrazin-2-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 164639688
(3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124821315
4-(2-methylpropyl)-1-pyrazin-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131638300
tert-butyl (3aS,6aR)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 56647831
1-Methylimidazole;4-methylmorpholine;1-methylpyrrolidin-2-one
CID 159162637
3-Imidazol-1-yl-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)propan-1-one
CID 72122288
4-Imidazol-1-yl-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)butan-1-one
CID 72122337
1-(2-methoxyethyl)-4-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrrolidin-2-one
CID 72846613
Tert-butyl 5-(pyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 76385304
(3aR*,6aS*)-5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 77091416

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97401736) is (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COCCN1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is DNPKXHMUNRVBEU-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4O2/c1-19-5-4-16-7-10-8-17(9-11(10)13(16)18)12-6-14-2-3-15-12/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 262.31 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-methoxyethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).