4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid

C33H40N8O3 — CID 156690291

About 4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[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-[(2-methyl-3-pyridinyl)oxy]ethyl-[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 156690291) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[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-[(2-methyl-3-pyridinyl)oxy]ethyl-[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: 156690291
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: 4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• SMILES: Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cncc(-c2ccncc2)n1)C(=O)O
• InChI: InChI=1S/C33H40N8O3/c1-24-30(8-5-14-36-24)44-21-20-41(18-3-2-7-27-10-9-26-6-4-15-37-32(26)38-27)19-13-28(33(42)43)39-31-23-35-22-29(40-31)25-11-16-34-17-12-25/h5,8-12,14,16-17,22-23,28H,2-4,6-7,13,15,18-21H2,1H3,(H,37,38)(H,39,40)(H,42,43)
• InChIKey: FFCLPYDYYLBXNL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	4.65
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-[(2-methyl-3-pyridinyl)oxy]ethyl-[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-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (CID 156690291) is 4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[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-[(2-methyl-3-pyridinyl)oxy]ethyl-[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-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cncc(-c2ccncc2)n1)C(=O)O.

What is the InChIKey of 4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[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 FFCLPYDYYLBXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-24-30(8-5-14-36-24)44-21-20-41(18-3-2-7-27-10-9-26-6-4-15-37-32(26)38-27)19-13-28(33(42)43)39-31-23-35-22-29(40-31)25-11-16-34-17-12-25/h5,8-12,14,16-17,22-23,28H,2-4,6-7,13,15,18-21H2,1H3,(H,37,38)(H,39,40)(H,42,43).

What are the key properties of 4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[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-[(2-methyl-3-pyridinyl)oxy]ethyl-[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 596.74 g/mol, XLogP of 4.65, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[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 156690291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).