3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one

C13H20N4O — CID 62940977

IUPAC3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2C[C@H]3CCC(N)C[C@H]3C2)c1=O
InChIInChI=1S/C13H20N4O/c1-16-5-4-15-12(13(16)18)17-7-9-2-3-11(14)6-10(9)8-17/h4-5,9-11H,2-3,6-8,14H2,1H3/t9-,10+,11?/m1/s1
InChIKeyQXJZZCPTLCSGKX-JKIOLJMWSA-N
MW248.33 g/mol
LogP0.34
Rot. Bonds1

About 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one

3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one (PubChem CID 62940977) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one
PubChem CID62940977
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2C[C@H]3CCC(N)C[C@H]3C2)c1=O
InChIInChI=1S/C13H20N4O/c1-16-5-4-15-12(13(16)18)17-7-9-2-3-11(14)6-10(9)8-17/h4-5,9-11H,2-3,6-8,14H2,1H3/t9-,10+,11?/m1/s1
InChIKeyQXJZZCPTLCSGKX-JKIOLJMWSA-N
XLogP0.34
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one
CID 62928308
3-[(3S)-3-aminopyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 94897001
3-[(3R)-3-aminopiperidin-1-yl]-1-methylpyrazin-2-one
CID 94896992
3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 103696647
1-(4-methyl-3-oxopyrazin-2-yl)azetidine-3-carbonitrile
CID 119103522
(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 55039297
3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 63390246
3-[4-(2-aminoethyl)piperidin-1-yl]-1-methylpyrazin-2-one
CID 62940456
1-methyl-3-(3-pyrazol-1-ylazetidin-1-yl)pyrazin-2-one
CID 126900203
(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599513
3-(3-hydroxypiperidin-1-yl)-1-methylpyrazin-2-one
CID 62940622
3-[4-(1-aminoethyl)piperidin-1-yl]-1-methylpyrazin-2-one
CID 63596080

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one (CID 62940977) is 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2C[C@H]3CCC(N)C[C@H]3C2)c1=O.
What is the InChIKey of 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one?
The InChIKey is QXJZZCPTLCSGKX-JKIOLJMWSA-N. The full InChI is InChI=1S/C13H20N4O/c1-16-5-4-15-12(13(16)18)17-7-9-2-3-11(14)6-10(9)8-17/h4-5,9-11H,2-3,6-8,14H2,1H3/t9-,10+,11?/m1/s1.
What are the key properties of 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one?
3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one has a molecular weight of 248.33 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 62940977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).