1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide

C26H23BrN4O4 — CID 22391999

About 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide

1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 22391999) has the molecular formula C26H23BrN4O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 22391999
• Molecular Formula: C26H23BrN4O4
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.09
• IUPAC Name: 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cc(Br)cc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
• InChI: InChI=1S/C26H23BrN4O4/c1-26(2,34)22-8-5-15(13-31(22)35)16-10-17(27)12-19(11-16)30-14-21(25(33)29-18-6-7-18)23(32)20-4-3-9-28-24(20)30/h3-5,8-14,18,34H,6-7H2,1-2H3,(H,29,33)
• InChIKey: QVSVMJRLMVAHEF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide (CID 22391999) is 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)(O)c1ccc(-c2cc(Br)cc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-].

What is the InChIKey of 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is QVSVMJRLMVAHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O4/c1-26(2,34)22-8-5-15(13-31(22)35)16-10-17(27)12-19(11-16)30-14-21(25(33)29-18-6-7-18)23(32)20-4-3-9-28-24(20)30/h3-5,8-14,18,34H,6-7H2,1-2H3,(H,29,33).

What are the key properties of 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?

1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 535.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 22391999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).