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

C31H27N5O5 — CID 10230955

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

N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 10230955) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 10230955
• Molecular Formula: C31H27N5O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cc(-c3cccc(-n4cc(C(=O)NC5CC5)c(=O)c5cccnc54)c3)c[n+]([O-])c2)c[n+]1[O-]
• InChI: InChI=1S/C31H27N5O5/c1-31(2,39)27-11-8-20(17-36(27)41)22-13-21(15-34(40)16-22)19-5-3-6-24(14-19)35-18-26(30(38)33-23-9-10-23)28(37)25-7-4-12-32-29(25)35/h3-8,11-18,23,39H,9-10H2,1-2H3,(H,33,38)
• InChIKey: PPWUZYGGAIOPIH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 138.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 10230955) is N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

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

The canonical SMILES for N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)(O)c1ccc(-c2cc(-c3cccc(-n4cc(C(=O)NC5CC5)c(=O)c5cccnc54)c3)c[n+]([O-])c2)c[n+]1[O-].

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

The InChIKey is PPWUZYGGAIOPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-31(2,39)27-11-8-20(17-36(27)41)22-13-21(15-34(40)16-22)19-5-3-6-24(14-19)35-18-26(30(38)33-23-9-10-23)28(37)25-7-4-12-32-29(25)35/h3-8,11-18,23,39H,9-10H2,1-2H3,(H,33,38).

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

N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10230955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).