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

C27H28N4O4 — CID 10227216

IUPAC1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)CNC(=O)c1cn(-c2cccc(-c3ccc(C(C)(C)O)[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C27H28N4O4/c1-17(2)14-29-26(33)22-16-30(25-21(24(22)32)9-6-12-28-25)20-8-5-7-18(13-20)19-10-11-23(27(3,4)34)31(35)15-19/h5-13,15-17,34H,14H2,1-4H3,(H,29,33)
InChIKeyAOLUHKWUFJLUBJ-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.30
Rot. Bonds6

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

1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 10227216) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID10227216
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)CNC(=O)c1cn(-c2cccc(-c3ccc(C(C)(C)O)[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C27H28N4O4/c1-17(2)14-29-26(33)22-16-30(25-21(24(22)32)9-6-12-28-25)20-8-5-7-18(13-20)19-10-11-23(27(3,4)34)31(35)15-19/h5-13,15-17,34H,14H2,1-4H3,(H,29,33)
InChIKeyAOLUHKWUFJLUBJ-UHFFFAOYSA-N
XLogP3.30
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.30
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-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 10227216) is 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)CNC(=O)c1cn(-c2cccc(-c3ccc(C(C)(C)O)[n+]([O-])c3)c2)c2ncccc2c1=O.
What is the InChIKey of 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is AOLUHKWUFJLUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(2)14-29-26(33)22-16-30(25-21(24(22)32)9-6-12-28-25)20-8-5-7-18(13-20)19-10-11-23(27(3,4)34)31(35)15-19/h5-13,15-17,34H,14H2,1-4H3,(H,29,33).
What are the key properties of 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]phenyl]-N-(2-methylpropyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10227216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).