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

C26H26N4O4 — CID 10182919

IUPAC1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2cccc(-c3cc(C(C)(C)O)c[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C26H26N4O4/c1-16(2)28-25(32)22-15-30(24-21(23(22)31)9-6-10-27-24)20-8-5-7-17(12-20)18-11-19(26(3,4)33)14-29(34)13-18/h5-16,33H,1-4H3,(H,28,32)
InChIKeyZKJDZXGRGBQMSW-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.05
Rot. Bonds5

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

1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 10182919) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
PubChem CID10182919
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2cccc(-c3cc(C(C)(C)O)c[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C26H26N4O4/c1-16(2)28-25(32)22-15-30(24-21(23(22)31)9-6-10-27-24)20-8-5-7-17(12-20)18-11-19(26(3,4)33)14-29(34)13-18/h5-16,33H,1-4H3,(H,28,32)
InChIKeyZKJDZXGRGBQMSW-UHFFFAOYSA-N
XLogP3.05
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide (CID 10182919) is 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide is CC(C)NC(=O)c1cn(-c2cccc(-c3cc(C(C)(C)O)c[n+]([O-])c3)c2)c2ncccc2c1=O.
What is the InChIKey of 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
The InChIKey is ZKJDZXGRGBQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-16(2)28-25(32)22-15-30(24-21(23(22)31)9-6-10-27-24)20-8-5-7-17(12-20)18-11-19(26(3,4)33)14-29(34)13-18/h5-16,33H,1-4H3,(H,28,32).
What are the key properties of 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10182919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).