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

C35H42N6O3 — CID 156690259

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

4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid (PubChem CID 156690259) has the molecular formula C35H42N6O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid
• PubChem CID: 156690259
• Molecular Formula: C35H42N6O3
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.33
• IUPAC Name: 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid
• SMILES: Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2ccc(-c3ccccc3)cn2)C(=O)O)cn1
• InChI: InChI=1S/C35H42N6O3/c1-26-12-16-31(25-37-26)44-23-22-41(20-6-5-11-30-15-13-28-10-7-19-36-34(28)39-30)21-18-32(35(42)43)40-33-17-14-29(24-38-33)27-8-3-2-4-9-27/h2-4,8-9,12-17,24-25,32H,5-7,10-11,18-23H2,1H3,(H,36,39)(H,38,40)(H,42,43)
• InChIKey: FAULCNJJLDKNLY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid?

The IUPAC name of 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid (CID 156690259) is 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid.

What is the SMILES notation for 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid?

The canonical SMILES for 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid is Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2ccc(-c3ccccc3)cn2)C(=O)O)cn1.

What is the InChIKey of 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid?

The InChIKey is FAULCNJJLDKNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O3/c1-26-12-16-31(25-37-26)44-23-22-41(20-6-5-11-30-15-13-28-10-7-19-36-34(28)39-30)21-18-32(35(42)43)40-33-17-14-29(24-38-33)27-8-3-2-4-9-27/h2-4,8-9,12-17,24-25,32H,5-7,10-11,18-23H2,1H3,(H,36,39)(H,38,40)(H,42,43).

What are the key properties of 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid?

4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid has a molecular weight of 594.76 g/mol, XLogP of 5.86, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 156690259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).