3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid

C25H32N4O4 — CID 134499916

About 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid

3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid (PubChem CID 134499916) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
• PubChem CID: 134499916
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
• SMILES: COc1ccc(C(CC(=O)O)N2CC(C)(CCCCc3ccc4c(n3)NCCC4)C2=O)cn1
• InChI: InChI=1S/C25H32N4O4/c1-25(12-4-3-7-19-10-8-17-6-5-13-26-23(17)28-19)16-29(24(25)32)20(14-22(30)31)18-9-11-21(33-2)27-15-18/h8-11,15,20H,3-7,12-14,16H2,1-2H3,(H,26,28)(H,30,31)
• InChIKey: TUJGDMICMPSUBS-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid (CID 134499916) is 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid.

What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid is COc1ccc(C(CC(=O)O)N2CC(C)(CCCCc3ccc4c(n3)NCCC4)C2=O)cn1.

What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The InChIKey is TUJGDMICMPSUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-25(12-4-3-7-19-10-8-17-6-5-13-26-23(17)28-19)16-29(24(25)32)20(14-22(30)31)18-9-11-21(33-2)27-15-18/h8-11,15,20H,3-7,12-14,16H2,1-2H3,(H,26,28)(H,30,31).

What are the key properties of 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid has a molecular weight of 452.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 134499916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).