3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one

C7H13N3O — CID 165487345

IUPAC3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one
SMILESNC1CNC2C(=O)NCC2C1
InChIInChI=1S/C7H13N3O/c8-5-1-4-2-10-7(11)6(4)9-3-5/h4-6,9H,1-3,8H2,(H,10,11)
InChIKeyLHHZFHDUOLABSY-UHFFFAOYSA-N
MW155.20 g/mol
LogP-1.58
Rot. Bonds

About 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one

3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one (PubChem CID 165487345) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one
PubChem CID165487345
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one
SMILESNC1CNC2C(=O)NCC2C1
InChIInChI=1S/C7H13N3O/c8-5-1-4-2-10-7(11)6(4)9-3-5/h4-6,9H,1-3,8H2,(H,10,11)
InChIKeyLHHZFHDUOLABSY-UHFFFAOYSA-N
XLogP-1.58
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one (CID 165487345) is 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one is NC1CNC2C(=O)NCC2C1.
What is the InChIKey of 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one?
The InChIKey is LHHZFHDUOLABSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c8-5-1-4-2-10-7(11)6(4)9-3-5/h4-6,9H,1-3,8H2,(H,10,11).
What are the key properties of 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one?
3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one has a molecular weight of 155.20 g/mol, XLogP of -1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,2,3,4,4a,5,6,7a-octahydropyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 165487345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).