5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one

C12H17N3O3S — CID 54877089

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
SMILESO=c1ccc(S(=O)(=O)N2CCN3CCCC3C2)c[nH]1
InChIInChI=1S/C12H17N3O3S/c16-12-4-3-11(8-13-12)19(17,18)15-7-6-14-5-1-2-10(14)9-15/h3-4,8,10H,1-2,5-7,9H2,(H,13,16)
InChIKeyKLDNXWWQCNNROK-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.16
Rot. Bonds2

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one (PubChem CID 54877089) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
PubChem CID54877089
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
SMILESO=c1ccc(S(=O)(=O)N2CCN3CCCC3C2)c[nH]1
InChIInChI=1S/C12H17N3O3S/c16-12-4-3-11(8-13-12)19(17,18)15-7-6-14-5-1-2-10(14)9-15/h3-4,8,10H,1-2,5-7,9H2,(H,13,16)
InChIKeyKLDNXWWQCNNROK-UHFFFAOYSA-N
XLogP-0.16
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one (CID 54877089) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one is O=c1ccc(S(=O)(=O)N2CCN3CCCC3C2)c[nH]1.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one?
The InChIKey is KLDNXWWQCNNROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-12-4-3-11(8-13-12)19(17,18)15-7-6-14-5-1-2-10(14)9-15/h3-4,8,10H,1-2,5-7,9H2,(H,13,16).
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one has a molecular weight of 283.35 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one is sourced from PubChem (CID 54877089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).