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

C30H33N3O6 — CID 46175273

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

6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 46175273) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• PubChem CID: 46175273
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCCN5CC(O)C6(CC6)C5)c(OC)cc34)ccc12
• InChI: InChI=1S/C30H33N3O6/c1-18-28(29(35)31-2)20-6-5-19(13-24(20)38-18)39-23-7-10-32-22-15-26(25(36-3)14-21(22)23)37-12-4-11-33-16-27(34)30(17-33)8-9-30/h5-7,10,13-15,27,34H,4,8-9,11-12,16-17H2,1-3H3,(H,31,35)
• InChIKey: AHHVDMLPZJPQSD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 106.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 46175273) is 6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

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

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

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

The InChIKey is AHHVDMLPZJPQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-18-28(29(35)31-2)20-6-5-19(13-24(20)38-18)39-23-7-10-32-22-15-26(25(36-3)14-21(22)23)37-12-4-11-33-16-27(34)30(17-33)8-9-30/h5-7,10,13-15,27,34H,4,8-9,11-12,16-17H2,1-3H3,(H,31,35).

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

6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 46175273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).