2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide

C23H23N5O3 — CID 155750171

About 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide

2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide (PubChem CID 155750171) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide.

Molecular Properties

• Compound Name: 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide
• PubChem CID: 155750171
• Molecular Formula: C23H23N5O3
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.18
• IUPAC Name: 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide
• SMILES: CC([N-]C=CNC1=C[N+](C)=C1)c1cccc(NC(=O)c2cnc3c(c2)CCOC3=O)c1
• InChI: InChI=1S/C23H23N5O3/c1-15(24-7-8-25-20-13-28(2)14-20)16-4-3-5-19(11-16)27-22(29)18-10-17-6-9-31-23(30)21(17)26-12-18/h3-5,7-8,10-15H,6,9H2,1-2H3,(H2-,24,25,26,27,29,30)
• InChIKey: ZIJKVAFGBAMFPH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 97.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide?

The IUPAC name of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide (CID 155750171) is 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide.

What is the SMILES notation for 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide?

The canonical SMILES for 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide is CC([N-]C=CNC1=C[N+](C)=C1)c1cccc(NC(=O)c2cnc3c(c2)CCOC3=O)c1.

What is the InChIKey of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide?

The InChIKey is ZIJKVAFGBAMFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15(24-7-8-25-20-13-28(2)14-20)16-4-3-5-19(11-16)27-22(29)18-10-17-6-9-31-23(30)21(17)26-12-18/h3-5,7-8,10-15H,6,9H2,1-2H3,(H2-,24,25,26,27,29,30).

What are the key properties of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide?

2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide has a molecular weight of 417.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide is sourced from PubChem (CID 155750171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).