4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid

C32H38N8O3 — CID 139463507

About 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid

4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 139463507) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• PubChem CID: 139463507
• Molecular Formula: C32H38N8O3
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.31
• IUPAC Name: 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccn1)Nc1cncc(-c2ccncc2)n1
• InChI: InChI=1S/C32H38N8O3/c41-32(42)27(38-29-23-34-22-28(39-29)24-11-16-33-17-12-24)13-19-40(20-21-43-30-8-1-3-14-35-30)18-4-2-7-26-10-9-25-6-5-15-36-31(25)37-26/h1,3,8-12,14,16-17,22-23,27H,2,4-7,13,15,18-21H2,(H,36,37)(H,38,39)(H,41,42)
• InChIKey: CQFYKCUHWWNEQA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The IUPAC name of 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (CID 139463507) is 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

What is the SMILES notation for 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The canonical SMILES for 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccn1)Nc1cncc(-c2ccncc2)n1.

What is the InChIKey of 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The InChIKey is CQFYKCUHWWNEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c41-32(42)27(38-29-23-34-22-28(39-29)24-11-16-33-17-12-24)13-19-40(20-21-43-30-8-1-3-14-35-30)18-4-2-7-26-10-9-25-6-5-15-36-31(25)37-26/h1,3,8-12,14,16-17,22-23,27H,2,4-7,13,15,18-21H2,(H,36,37)(H,38,39)(H,41,42).

What are the key properties of 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 582.71 g/mol, XLogP of 4.35, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 139463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).