5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

C22H23FN5O3+ — CID 90938906

IUPAC5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(N)=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIInChI=1S/C22H22FN5O3/c1-13-4-3-11-28(13,22(24)31)20-16-5-2-10-25-17(16)19(29)18(27-20)21(30)26-12-14-6-8-15(23)9-7-14/h2,5-10,13H,3-4,11-12H2,1H3,(H3-,24,26,29,30,31)/p+1/t13-,28?/m1/s1
InChIKeyHNAILYHMRBUGCL-OGMHVPHJSA-O
MW424.46 g/mol
LogP2.97
Rot. Bonds4

About 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (PubChem CID 90938906) has the molecular formula C22H23FN5O3+ and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
PubChem CID90938906
Molecular FormulaC22H23FN5O3+
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(N)=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIInChI=1S/C22H22FN5O3/c1-13-4-3-11-28(13,22(24)31)20-16-5-2-10-25-17(16)19(29)18(27-20)21(30)26-12-14-6-8-15(23)9-7-14/h2,5-10,13H,3-4,11-12H2,1H3,(H3-,24,26,29,30,31)/p+1/t13-,28?/m1/s1
InChIKeyHNAILYHMRBUGCL-OGMHVPHJSA-O
XLogP2.97
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 86280638
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(5-oxopyrrolidin-3-yl)-1,6-naphthyridine-7-carboxamide
CID 44579015
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxo-1,3-diazinan-1-yl)-1,6-naphthyridine-7-carboxamide
CID 22346465
5-[2-(dimethylamino)-2-oxoethoxy]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346292
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-[1-methyl-2-(methylamino)-5-oxopyrrolidin-3-yl]-1,6-naphthyridine-7-carboxamide
CID 22346272
tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid
CID 22346313
5-(1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 142135337
N-[(3,5-difluorophenyl)methyl]-8-hydroxy-5-methylsulfonyl-1,6-naphthyridine-7-carboxamide
CID 22346274
5-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 10303080
5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346479

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (CID 90938906) is 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is C[C@@H]1CCC[N+]1(C(N)=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12.
What is the InChIKey of 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The InChIKey is HNAILYHMRBUGCL-OGMHVPHJSA-O. The full InChI is InChI=1S/C22H22FN5O3/c1-13-4-3-11-28(13,22(24)31)20-16-5-2-10-25-17(16)19(29)18(27-20)21(30)26-12-14-6-8-15(23)9-7-14/h2,5-10,13H,3-4,11-12H2,1H3,(H3-,24,26,29,30,31)/p+1/t13-,28?/m1/s1.
What are the key properties of 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 90938906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).