1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

C28H24N6O3 — CID 123456145

About 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 123456145) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 123456145
• Molecular Formula: C28H24N6O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: NNC(=O)c1cc(-c2ccc(C#Cc3ccc(CN4CCCC4C(=O)O)nc3)cc2)nc2ccncc12
• InChI: InChI=1S/C28H24N6O3/c29-33-27(35)22-14-25(32-24-11-12-30-16-23(22)24)20-8-5-18(6-9-20)3-4-19-7-10-21(31-15-19)17-34-13-1-2-26(34)28(36)37/h5-12,14-16,26H,1-2,13,17,29H2,(H,33,35)(H,36,37)
• InChIKey: VGXDOHIJVISLSE-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
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 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (CID 123456145) is 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is NNC(=O)c1cc(-c2ccc(C#Cc3ccc(CN4CCCC4C(=O)O)nc3)cc2)nc2ccncc12.

What is the InChIKey of 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VGXDOHIJVISLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c29-33-27(35)22-14-25(32-24-11-12-30-16-23(22)24)20-8-5-18(6-9-20)3-4-19-7-10-21(31-15-19)17-34-13-1-2-26(34)28(36)37/h5-12,14-16,26H,1-2,13,17,29H2,(H,33,35)(H,36,37).

What are the key properties of 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?

1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123456145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).