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

C11H15IN4O — CID 137010507

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

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137010507) has the molecular formula C11H15IN4O and a molecular weight of 346.17 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one
• PubChem CID: 137010507
• Molecular Formula: C11H15IN4O
• Molecular Weight: 346.17 g/mol
• Exact Mass: 346.03
• IUPAC Name: 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one
• SMILES: O=c1[nH]cnc(N2C[C@@H]3CCCN[C@@H]3C2)c1I
• InChI: InChI=1S/C11H15IN4O/c12-9-10(14-6-15-11(9)17)16-4-7-2-1-3-13-8(7)5-16/h6-8,13H,1-5H2,(H,14,15,17)/t7-,8+/m0/s1
• InChIKey: GVCFUAKTGQBSBQ-JGVFFNPUSA-N
• XLogP: 0.56
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.17
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one?

The IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one (CID 137010507) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2C[C@@H]3CCCN[C@@H]3C2)c1I.

What is the InChIKey of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one?

The InChIKey is GVCFUAKTGQBSBQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15IN4O/c12-9-10(14-6-15-11(9)17)16-4-7-2-1-3-13-8(7)5-16/h6-8,13H,1-5H2,(H,14,15,17)/t7-,8+/m0/s1.

What are the key properties of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one?

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137010507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).