benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

C29H32IN7O4 — CID 164860807

About benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (PubChem CID 164860807) has the molecular formula C29H32IN7O4 and a molecular weight of 669.52 g/mol. Its IUPAC name is benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• PubChem CID: 164860807
• Molecular Formula: C29H32IN7O4
• Molecular Weight: 669.52 g/mol
• Exact Mass: 669.16
• IUPAC Name: benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• SMILES: Cc1cc([C@@]2(CNC(=O)OCc3ccccc3)[C@@H]3CCN(c4cnc5c(I)nn(C6CCCCO6)c5n4)C[C@@H]32)no1
• InChI: InChI=1S/C29H32IN7O4/c1-18-13-22(35-41-18)29(17-32-28(38)40-16-19-7-3-2-4-8-19)20-10-11-36(15-21(20)29)23-14-31-25-26(30)34-37(27(25)33-23)24-9-5-6-12-39-24/h2-4,7-8,13-14,20-21,24H,5-6,9-12,15-17H2,1H3,(H,32,38)/t20-,21+,24?,29+/m1/s1
• InChIKey: UYGALQCUZMMTTM-LRBJEEAFSA-N
• XLogP: 4.75
• TPSA: 120.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.52
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (CID 164860807) is benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is Cc1cc([C@@]2(CNC(=O)OCc3ccccc3)[C@@H]3CCN(c4cnc5c(I)nn(C6CCCCO6)c5n4)C[C@@H]32)no1.

What is the InChIKey of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The InChIKey is UYGALQCUZMMTTM-LRBJEEAFSA-N. The full InChI is InChI=1S/C29H32IN7O4/c1-18-13-22(35-41-18)29(17-32-28(38)40-16-19-7-3-2-4-8-19)20-10-11-36(15-21(20)29)23-14-31-25-26(30)34-37(27(25)33-23)24-9-5-6-12-39-24/h2-4,7-8,13-14,20-21,24H,5-6,9-12,15-17H2,1H3,(H,32,38)/t20-,21+,24?,29+/m1/s1.

What are the key properties of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate has a molecular weight of 669.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is sourced from PubChem (CID 164860807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).