5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one

C13H18N4O2 — CID 43596062

IUPAC5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
SMILESNC1CC[C@@H]2CN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]2C1
InChIInChI=1S/C13H18N4O2/c14-10-2-1-8-6-17(7-9(8)3-10)13(19)11-4-16-12(18)5-15-11/h4-5,8-10H,1-3,6-7,14H2,(H,16,18)/t8-,9+,10?/m1/s1
InChIKeyFMASHYKNYOWMFG-ZDGBYWQASA-N
MW262.31 g/mol
LogP-0.03
Rot. Bonds1

About 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one

5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one (PubChem CID 43596062) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
PubChem CID43596062
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
SMILESNC1CC[C@@H]2CN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]2C1
InChIInChI=1S/C13H18N4O2/c14-10-2-1-8-6-17(7-9(8)3-10)13(19)11-4-16-12(18)5-15-11/h4-5,8-10H,1-3,6-7,14H2,(H,16,18)/t8-,9+,10?/m1/s1
InChIKeyFMASHYKNYOWMFG-ZDGBYWQASA-N
XLogP-0.03
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one?
The IUPAC name of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one (CID 43596062) is 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one?
The canonical SMILES for 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one is NC1CC[C@@H]2CN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]2C1.
What is the InChIKey of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one?
The InChIKey is FMASHYKNYOWMFG-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H18N4O2/c14-10-2-1-8-6-17(7-9(8)3-10)13(19)11-4-16-12(18)5-15-11/h4-5,8-10H,1-3,6-7,14H2,(H,16,18)/t8-,9+,10?/m1/s1.
What are the key properties of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one?
5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one has a molecular weight of 262.31 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one is sourced from PubChem (CID 43596062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).