N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C24H21N4O5S+ — CID 90875094

IUPACN-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1O
InChIInChI=1S/C24H20N4O5S/c1-34(32,33)21-10-7-16(13-28(21)31)15-4-2-5-18(12-15)27-14-20(24(30)26-17-8-9-17)22(29)19-6-3-11-25-23(19)27/h2-7,10-14,17H,8-9H2,1H3,(H-,26,30,31)/p+1
InChIKeyUZGXSKMFTSPHGM-UHFFFAOYSA-O
MW477.52 g/mol
LogP1.87
Rot. Bonds5

About N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 90875094) has the molecular formula C24H21N4O5S+ and a molecular weight of 477.52 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID90875094
Molecular FormulaC24H21N4O5S+
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC NameN-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1O
InChIInChI=1S/C24H20N4O5S/c1-34(32,33)21-10-7-16(13-28(21)31)15-4-2-5-18(12-15)27-14-20(24(30)26-17-8-9-17)22(29)19-6-3-11-25-23(19)27/h2-7,10-14,17H,8-9H2,1H3,(H-,26,30,31)/p+1
InChIKeyUZGXSKMFTSPHGM-UHFFFAOYSA-O
XLogP1.87
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Mk-0873
CID 9919680
n-Isopropyl-1-[3-(4-methylsulfonylphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10115569
N-Isopropyl-1-[3-(4-methylthiophenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274246
N-cyclopropyl-4-oxo-1-(3-(pyridin-3-yl)phenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10110435
N-cyclopropyl-1-(3-(6-(methylsulfonyl)pyridin-3-yl)phenyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10183035
N-cyclopropyl-4-oxo-1-(3-(pyridin-4-yl)phenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10199905
2-[[2-[acetyl(methyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11316116
5-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-methylpyridine-2-sulfonamide
CID 66959673
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298366
3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
CID 11604373
N-Ethyl-N-(3-methylphenyl)-4-oxo-3-[4-(pyridin-2-YL)piperazine-1-carbonyl]-1,4-dihydroquinoline-6-sulfonamide
CID 4438034
N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide
CID 44764595

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 90875094) is N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1O.
What is the InChIKey of N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is UZGXSKMFTSPHGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N4O5S/c1-34(32,33)21-10-7-16(13-28(21)31)15-4-2-5-18(12-15)27-14-20(24(30)26-17-8-9-17)22(29)19-6-3-11-25-23(19)27/h2-7,10-14,17H,8-9H2,1H3,(H-,26,30,31)/p+1.
What are the key properties of N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-(1-hydroxy-6-methylsulfonylpyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 90875094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).