benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

C30H34IN7O5 — CID 164850781

About benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (PubChem CID 164850781) has the molecular formula C30H34IN7O5 and a molecular weight of 699.55 g/mol. Its IUPAC name is benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-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-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• PubChem CID: 164850781
• Molecular Formula: C30H34IN7O5
• Molecular Weight: 699.55 g/mol
• Exact Mass: 699.17
• IUPAC Name: benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• SMILES: Cc1cc(C2(CNC(=O)OCc3ccccc3)C3CCN(c4nc5c(c(I)nn5C5CCCCO5)c(=O)n4C)CC32)no1
• InChI: InChI=1S/C30H34IN7O5/c1-18-14-22(35-43-18)30(17-32-29(40)42-16-19-8-4-3-5-9-19)20-11-12-37(15-21(20)30)28-33-26-24(27(39)36(28)2)25(31)34-38(26)23-10-6-7-13-41-23/h3-5,8-9,14,20-21,23H,6-7,10-13,15-17H2,1-2H3,(H,32,40)
• InChIKey: CWMQPDCZUKXRLF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 129.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-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-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (CID 164850781) is benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-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-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-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-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is Cc1cc(C2(CNC(=O)OCc3ccccc3)C3CCN(c4nc5c(c(I)nn5C5CCCCO5)c(=O)n4C)CC32)no1.

What is the InChIKey of benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The InChIKey is CWMQPDCZUKXRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34IN7O5/c1-18-14-22(35-43-18)30(17-32-29(40)42-16-19-8-4-3-5-9-19)20-11-12-37(15-21(20)30)28-33-26-24(27(39)36(28)2)25(31)34-38(26)23-10-6-7-13-41-23/h3-5,8-9,14,20-21,23H,6-7,10-13,15-17H2,1-2H3,(H,32,40).

What are the key properties of benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-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 699.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[3-iodo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-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 164850781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).