6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

C31H35N3O6 — CID 46175351

About 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 46175351) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• PubChem CID: 46175351
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCCN5CC(OC)C6(CC6)C5)c(OC)cc34)ccc12
• InChI: InChI=1S/C31H35N3O6/c1-19-29(30(35)32-2)21-7-6-20(14-25(21)39-19)40-24-8-11-33-23-16-27(26(36-3)15-22(23)24)38-13-5-12-34-17-28(37-4)31(18-34)9-10-31/h6-8,11,14-16,28H,5,9-10,12-13,17-18H2,1-4H3,(H,32,35)
• InChIKey: JFNCSPAMHMZFMF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 95.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 46175351) is 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCCN5CC(OC)C6(CC6)C5)c(OC)cc34)ccc12.

What is the InChIKey of 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The InChIKey is JFNCSPAMHMZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-19-29(30(35)32-2)21-7-6-20(14-25(21)39-19)40-24-8-11-33-23-16-27(26(36-3)15-22(23)24)38-13-5-12-34-17-28(37-4)31(18-34)9-10-31/h6-8,11,14-16,28H,5,9-10,12-13,17-18H2,1-4H3,(H,32,35).

What are the key properties of 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-methoxy-7-[3-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 46175351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).