benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid

C29H33IN8O3 — CID 175754867

About benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid

benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid (PubChem CID 175754867) has the molecular formula C29H33IN8O3 and a molecular weight of 668.54 g/mol. Its IUPAC name is benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid
• PubChem CID: 175754867
• Molecular Formula: C29H33IN8O3
• Molecular Weight: 668.54 g/mol
• Exact Mass: 668.17
• IUPAC Name: benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid
• SMILES: Cn1nccc1C1(CN(Cc2ccccc2)C(=O)O)C2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC21
• InChI: InChI=1S/C29H33IN8O3/c1-35-22(10-12-32-35)29(18-37(28(39)40)16-19-7-3-2-4-8-19)20-11-13-36(17-21(20)29)23-15-31-25-26(30)34-38(27(25)33-23)24-9-5-6-14-41-24/h2-4,7-8,10,12,15,20-21,24H,5-6,9,11,13-14,16-18H2,1H3,(H,39,40)
• InChIKey: PIHMMMJENPXPRA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

The IUPAC name of benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid (CID 175754867) is benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid.

What is the SMILES notation for benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

The canonical SMILES for benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid is Cn1nccc1C1(CN(Cc2ccccc2)C(=O)O)C2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC21.

What is the InChIKey of benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

The InChIKey is PIHMMMJENPXPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33IN8O3/c1-35-22(10-12-32-35)29(18-37(28(39)40)16-19-7-3-2-4-8-19)20-11-13-36(17-21(20)29)23-15-31-25-26(30)34-38(27(25)33-23)24-9-5-6-14-41-24/h2-4,7-8,10,12,15,20-21,24H,5-6,9,11,13-14,16-18H2,1H3,(H,39,40).

What are the key properties of benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid has a molecular weight of 668.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-methylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid is sourced from PubChem (CID 175754867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).