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

C25H20N4O3 — CID 10180698

IUPAC1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2cccc(C#Cc3cc[n+]([O-])cc3)c2)c2ncccc2c1=O
InChIInChI=1S/C25H20N4O3/c1-17(2)27-25(31)22-16-29(24-21(23(22)30)7-4-12-26-24)20-6-3-5-19(15-20)9-8-18-10-13-28(32)14-11-18/h3-7,10-17H,1-2H3,(H,27,31)
InChIKeyIPWLBILMBJLQBE-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.56
Rot. Bonds3

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

1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 10180698) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
PubChem CID10180698
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2cccc(C#Cc3cc[n+]([O-])cc3)c2)c2ncccc2c1=O
InChIInChI=1S/C25H20N4O3/c1-17(2)27-25(31)22-16-29(24-21(23(22)30)7-4-12-26-24)20-6-3-5-19(15-20)9-8-18-10-13-28(32)14-11-18/h3-7,10-17H,1-2H3,(H,27,31)
InChIKeyIPWLBILMBJLQBE-UHFFFAOYSA-N
XLogP2.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 12991318
1-[3-(4-acetylphenyl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 10113183
1-(4-fluorophenyl)-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 70011978
N-methyl-4-oxo-1-[3-[2-(1,2,5-thiadiazol-3-yl)ethynyl]phenyl]-1,8-naphthyridine-3-carboxamide
CID 10362759
1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 10226614
1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 163943033
N-cyclopropyl-4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 10136016
[(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium
CID 142186915
1-(3-bromophenyl)-4-oxo-N'-propan-2-yl-1,8-naphthyridine-3-carbohydrazide
CID 172761635
ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11659719
N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10200871
N-cyclopropyl-1-(3-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 58870012

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide (CID 10180698) is 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide is CC(C)NC(=O)c1cn(-c2cccc(C#Cc3cc[n+]([O-])cc3)c2)c2ncccc2c1=O.
What is the InChIKey of 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
The InChIKey is IPWLBILMBJLQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-17(2)27-25(31)22-16-29(24-21(23(22)30)7-4-12-26-24)20-6-3-5-19(15-20)9-8-18-10-13-28(32)14-11-18/h3-7,10-17H,1-2H3,(H,27,31).
What are the key properties of 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?
1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10180698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).