4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one

C11H15IN4O — CID 137013011

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC3CNCC32)c1I
InChIInChI=1S/C11H15IN4O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5H2,(H,14,15,17)
InChIKeyNGOKFJKUOOGYNH-UHFFFAOYSA-N
MW346.17 g/mol
LogP0.56
Rot. Bonds1

About 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 137013011) has the molecular formula C11H15IN4O and a molecular weight of 346.17 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID137013011
Molecular FormulaC11H15IN4O
Molecular Weight346.17 g/mol
Exact Mass346.03
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC3CNCC32)c1I
InChIInChI=1S/C11H15IN4O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5H2,(H,14,15,17)
InChIKeyNGOKFJKUOOGYNH-UHFFFAOYSA-N
XLogP0.56
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687960
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one
CID 136687962
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136687965
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-pyrimidin-6-one
CID 136687966
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136687967
4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136847745
4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136869161
4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136880709
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1H-pyrimidin-6-one
CID 136899044
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-chloro-1H-pyrimidin-6-one
CID 136899045
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1H-pyrimidin-6-one
CID 136899046
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-iodo-1H-pyrimidin-6-one
CID 136899048

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 137013011) is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCC3CNCC32)c1I.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NGOKFJKUOOGYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5H2,(H,14,15,17).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 346.17 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137013011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).