[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate

C28H29N3O5S — CID 69373625

About [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate

[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate (PubChem CID 69373625) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate
• PubChem CID: 69373625
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)Oc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
• InChI: InChI=1S/C28H29N3O5S/c1-18(2)30-27(32)36-25-12-11-22(17-31(25)33)19-8-6-9-20(14-19)24-16-23(28(3,4)37(5,34)35)15-21-10-7-13-29-26(21)24/h6-18H,1-5H3,(H,30,32)
• InChIKey: GZSUVIOVEOJDID-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate?

The IUPAC name of [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate (CID 69373625) is [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)Oc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-].

What is the InChIKey of [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate?

The InChIKey is GZSUVIOVEOJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-18(2)30-27(32)36-25-12-11-22(17-31(25)33)19-8-6-9-20(14-19)24-16-23(28(3,4)37(5,34)35)15-21-10-7-13-29-26(21)24/h6-18H,1-5H3,(H,30,32).

What are the key properties of [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate?

[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate has a molecular weight of 519.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 69373625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).