3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid

C29H25N5O4 — CID 90304244

About 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid

3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid (PubChem CID 90304244) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid
• PubChem CID: 90304244
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid
• SMILES: CC(CC(=O)O)N(C)C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1
• InChI: InChI=1S/C29H25N5O4/c1-18(15-27(35)36)34(2)29(38)22-11-7-20(8-12-22)4-3-19-5-9-21(10-6-19)26-16-23(28(37)33-30)24-17-31-14-13-25(24)32-26/h5-14,16-18H,15,30H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: UITJBEMXOQMEPR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid (CID 90304244) is 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid.

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

The canonical SMILES for 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid is CC(CC(=O)O)N(C)C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1.

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

The InChIKey is UITJBEMXOQMEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-18(15-27(35)36)34(2)29(38)22-11-7-20(8-12-22)4-3-19-5-9-21(10-6-19)26-16-23(28(37)33-30)24-17-31-14-13-25(24)32-26/h5-14,16-18H,15,30H2,1-2H3,(H,33,37)(H,35,36).

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

3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid has a molecular weight of 507.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid is sourced from PubChem (CID 90304244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).