2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid

C30H24N7O4+ — CID 123423576

About 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid

2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid (PubChem CID 123423576) has the molecular formula C30H24N7O4+ and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid
• PubChem CID: 123423576
• Molecular Formula: C30H24N7O4+
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid
• SMILES: C[N+]1=NC(CC(NC(=O)c2ccc(C#Cc3ccc(-c4cc(C(=O)NN)c5cnccc5n4)cc3)cc2)C(=O)O)=C1
• InChI: InChI=1S/C30H23N7O4/c1-37-17-22(36-37)14-27(30(40)41)34-28(38)21-10-6-19(7-11-21)3-2-18-4-8-20(9-5-18)26-15-23(29(39)35-31)24-16-32-13-12-25(24)33-26/h4-13,15-17,27,31,36H,14H2,1H3,(H2,34,38,40,41)/p+1
• InChIKey: RUBWTYKYTQFLLO-UHFFFAOYSA-O
• XLogP: 2.82
• TPSA: 162.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid?

The IUPAC name of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid (CID 123423576) is 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid.

What is the SMILES notation for 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid?

The canonical SMILES for 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid is C[N+]1=NC(CC(NC(=O)c2ccc(C#Cc3ccc(-c4cc(C(=O)NN)c5cnccc5n4)cc3)cc2)C(=O)O)=C1.

What is the InChIKey of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid?

The InChIKey is RUBWTYKYTQFLLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H23N7O4/c1-37-17-22(36-37)14-27(30(40)41)34-28(38)21-10-6-19(7-11-21)3-2-18-4-8-20(9-5-18)26-15-23(29(39)35-31)24-16-32-13-12-25(24)33-26/h4-13,15-17,27,31,36H,14H2,1H3,(H2,34,38,40,41)/p+1.

What are the key properties of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid?

2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid has a molecular weight of 546.57 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-(1-methyldiazet-1-ium-3-yl)propanoic acid is sourced from PubChem (CID 123423576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).