1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone

C16H18N4O — CID 70759013

IUPAC1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2CN(c3cnc4ccccc4n3)C[C@H]21
InChIInChI=1S/C16H18N4O/c1-11(21)20-7-6-12-9-19(10-15(12)20)16-8-17-13-4-2-3-5-14(13)18-16/h2-5,8,12,15H,6-7,9-10H2,1H3/t12-,15+/m0/s1
InChIKeyYUUFUNBKDHNLTI-SWLSCSKDSA-N
MW282.35 g/mol
LogP1.69
Rot. Bonds1

About 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone

1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone (PubChem CID 70759013) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
PubChem CID70759013
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2CN(c3cnc4ccccc4n3)C[C@H]21
InChIInChI=1S/C16H18N4O/c1-11(21)20-7-6-12-9-19(10-15(12)20)16-8-17-13-4-2-3-5-14(13)18-16/h2-5,8,12,15H,6-7,9-10H2,1H3/t12-,15+/m0/s1
InChIKeyYUUFUNBKDHNLTI-SWLSCSKDSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone?
The IUPAC name of 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone (CID 70759013) is 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone is CC(=O)N1CC[C@H]2CN(c3cnc4ccccc4n3)C[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone?
The InChIKey is YUUFUNBKDHNLTI-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11(21)20-7-6-12-9-19(10-15(12)20)16-8-17-13-4-2-3-5-14(13)18-16/h2-5,8,12,15H,6-7,9-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone?
1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone has a molecular weight of 282.35 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone is sourced from PubChem (CID 70759013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).