2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid

C27H23N5O4 — CID 90304545

About 2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid

2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid (PubChem CID 90304545) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid
• PubChem CID: 90304545
• Molecular Formula: C27H23N5O4
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.18
• IUPAC Name: 2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(Nc1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C27H23N5O4/c1-16(33)25(27(35)36)30-20-10-6-18(7-11-20)3-2-17-4-8-19(9-5-17)24-14-21(26(34)32-28)22-15-29-13-12-23(22)31-24/h4-16,25,30,33H,28H2,1H3,(H,32,34)(H,35,36)
• InChIKey: CEWAJGYWWHBGND-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 150.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
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': '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]anilino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid (CID 90304545) is 2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid is CC(O)C(Nc1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(=O)O.

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

The InChIKey is CEWAJGYWWHBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-16(33)25(27(35)36)30-20-10-6-18(7-11-20)3-2-17-4-8-19(9-5-17)24-14-21(26(34)32-28)22-15-29-13-12-23(22)31-24/h4-16,25,30,33H,28H2,1H3,(H,32,34)(H,35,36).

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

2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid has a molecular weight of 481.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 5 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]anilino]-3-hydroxybutanoic acid is sourced from PubChem (CID 90304545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).