3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one

C13H20N4O — CID 62929880

IUPAC3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CC[C@H]3CNC[C@H]32)c1=O
InChIInChI=1S/C13H20N4O/c1-9(2)16-6-4-15-12(13(16)18)17-5-3-10-7-14-8-11(10)17/h4,6,9-11,14H,3,5,7-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyBSFNZSBPNQIIJN-WDEREUQCSA-N
MW248.33 g/mol
LogP0.62
Rot. Bonds2

About 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one

3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one (PubChem CID 62929880) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one
PubChem CID62929880
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CC[C@H]3CNC[C@H]32)c1=O
InChIInChI=1S/C13H20N4O/c1-9(2)16-6-4-15-12(13(16)18)17-5-3-10-7-14-8-11(10)17/h4,6,9-11,14H,3,5,7-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyBSFNZSBPNQIIJN-WDEREUQCSA-N
XLogP0.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one with MolForge

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Related Compounds

(3aS,6aS)-1-(3-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 62254960
1-(3-propan-2-yloxy-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198297
3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]pyrazine-2-carbonitrile
CID 62671828
8-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 103198327
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 106837230
ethyl 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carboxylate
CID 115539399
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 80679392
3-[4-[1-(ethylamino)ethyl]piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63854063
1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde
CID 62927336
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 104922064
(3aR)-1-(6-propan-2-yl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 170682158
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 43639228

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one (CID 62929880) is 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(N2CC[C@H]3CNC[C@H]32)c1=O.
What is the InChIKey of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one?
The InChIKey is BSFNZSBPNQIIJN-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9(2)16-6-4-15-12(13(16)18)17-5-3-10-7-14-8-11(10)17/h4,6,9-11,14H,3,5,7-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one?
3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one has a molecular weight of 248.33 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62929880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).