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

C15H22N4O — CID 62928308

IUPAC3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one
SMILESNC1CC[C@@H]2CN(c3nccn(C4CC4)c3=O)C[C@@H]2C1
InChIInChI=1S/C15H22N4O/c16-12-2-1-10-8-18(9-11(10)7-12)14-15(20)19(6-5-17-14)13-3-4-13/h5-6,10-13H,1-4,7-9,16H2/t10-,11+,12?/m1/s1
InChIKeyUTAPSUUVYJQFGW-UBNQGINQSA-N
MW274.37 g/mol
LogP1.14
Rot. Bonds2

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

3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one (PubChem CID 62928308) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one
PubChem CID62928308
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one
SMILESNC1CC[C@@H]2CN(c3nccn(C4CC4)c3=O)C[C@@H]2C1
InChIInChI=1S/C15H22N4O/c16-12-2-1-10-8-18(9-11(10)7-12)14-15(20)19(6-5-17-14)13-3-4-13/h5-6,10-13H,1-4,7-9,16H2/t10-,11+,12?/m1/s1
InChIKeyUTAPSUUVYJQFGW-UBNQGINQSA-N
XLogP1.14
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one
CID 62940977
3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one
CID 55220023
3-[4-(2-aminoethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 62928895
3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one
CID 80674441
1-cyclopropyl-3-[3-(methylamino)piperidin-1-yl]pyrazin-2-one
CID 62929719
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 113360798
1-cyclopropyl-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 115917389
(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599513
3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one
CID 80666853
(3aR,7aS)-2-thieno[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599525
3-(5-amino-1,3-dihydroisoindol-2-yl)-1-cyclopropylpyrazin-2-one
CID 66000514
(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 55039297

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-cyclopropylpyrazin-2-one?
The IUPAC name of 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one (CID 62928308) is 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-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-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one is NC1CC[C@@H]2CN(c3nccn(C4CC4)c3=O)C[C@@H]2C1.
What is the InChIKey of 3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one?
The InChIKey is UTAPSUUVYJQFGW-UBNQGINQSA-N. The full InChI is InChI=1S/C15H22N4O/c16-12-2-1-10-8-18(9-11(10)7-12)14-15(20)19(6-5-17-14)13-3-4-13/h5-6,10-13H,1-4,7-9,16H2/t10-,11+,12?/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-cyclopropylpyrazin-2-one?
3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one has a molecular weight of 274.37 g/mol, XLogP of 1.14, 2 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-cyclopropylpyrazin-2-one is sourced from PubChem (CID 62928308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).