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

C₂₈H₂₇N₃O₄S — CID 10391315

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

N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 10391315) has the molecular formula C₂₈H₂₇N₃O₄S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide
• PubChem CID: 10391315
• Molecular Formula: C₂₈H₂₇N₃O₄S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide
• SMILES: CC(C)(c1cc(-c2cccc(-c3cc(C(=O)NC4CC4)c[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
• InChI: InChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)23-14-20-8-5-11-29-26(20)25(15-23)19-7-4-6-18(12-19)21-13-22(17-31(33)16-21)27(32)30-24-9-10-24/h4-8,11-17,24H,9-10H2,1-3H3,(H,30,32)
• InChIKey: NUGXMHLDJZPDLJ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide?

The IUPAC name of N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 10391315) is N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide.

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

The canonical SMILES for N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide is CC(C)(c1cc(-c2cccc(-c3cc(C(=O)NC4CC4)c[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O.

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

The InChIKey is NUGXMHLDJZPDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)23-14-20-8-5-11-29-26(20)25(15-23)19-7-4-6-18(12-19)21-13-22(17-31(33)16-21)27(32)30-24-9-10-24/h4-8,11-17,24H,9-10H2,1-3H3,(H,30,32).

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

N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 10391315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10391315 — identifiers, structure, computed properties (public domain)

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