[3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate

C41H42N6O5S — CID 168751007

About [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate

[3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate (PubChem CID 168751007) has the molecular formula C41H42N6O5S and a molecular weight of 730.89 g/mol. Its IUPAC name is [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate
• PubChem CID: 168751007
• Molecular Formula: C41H42N6O5S
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.29
• IUPAC Name: [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate
• SMILES: [H]N=S(=O)(c1cnn2c1OCC(COC(=O)NC)C2)N(C(=O)Nc1c2c(cc3c1CCC3)CCC2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H42N6O5S/c1-43-40(49)52-27-28-25-46-38(51-26-28)36(24-44-46)53(42,50)47(39(48)45-37-34-21-11-13-29(34)23-30-14-12-22-35(30)37)41(31-15-5-2-6-16-31,32-17-7-3-8-18-32)33-19-9-4-10-20-33/h2-10,15-20,23-24,28,42H,11-14,21-22,25-27H2,1H3,(H,43,49)(H,45,48)
• InChIKey: VCGMPMINCUIULJ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 138.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate?

The IUPAC name of [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate (CID 168751007) is [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate.

What is the SMILES notation for [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate?

The canonical SMILES for [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate is [H]N=S(=O)(c1cnn2c1OCC(COC(=O)NC)C2)N(C(=O)Nc1c2c(cc3c1CCC3)CCC2)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate?

The InChIKey is VCGMPMINCUIULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N6O5S/c1-43-40(49)52-27-28-25-46-38(51-26-28)36(24-44-46)53(42,50)47(39(48)45-37-34-21-11-13-29(34)23-30-14-12-22-35(30)37)41(31-15-5-2-6-16-31,32-17-7-3-8-18-32)33-19-9-4-10-20-33/h2-10,15-20,23-24,28,42H,11-14,21-22,25-27H2,1H3,(H,43,49)(H,45,48).

What are the key properties of [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate?

[3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate has a molecular weight of 730.89 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl N-methylcarbamate is sourced from PubChem (CID 168751007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).