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

C29H31N3O6 — CID 46175197

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

6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 46175197) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• PubChem CID: 46175197
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: 6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CC(O)C6(CC6)C5)c(OC)cc34)ccc12
• InChI: InChI=1S/C29H31N3O6/c1-17-27(28(34)30-2)19-5-4-18(12-23(19)37-17)38-22-6-9-31-21-14-25(24(35-3)13-20(21)22)36-11-10-32-15-26(33)29(16-32)7-8-29/h4-6,9,12-14,26,33H,7-8,10-11,15-16H2,1-3H3,(H,30,34)
• InChIKey: WGYOTFJPHQHRAI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 106.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 46175197) is 6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CC(O)C6(CC6)C5)c(OC)cc34)ccc12.

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

The InChIKey is WGYOTFJPHQHRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-17-27(28(34)30-2)19-5-4-18(12-23(19)37-17)38-22-6-9-31-21-14-25(24(35-3)13-20(21)22)36-11-10-32-15-26(33)29(16-32)7-8-29/h4-6,9,12-14,26,33H,7-8,10-11,15-16H2,1-3H3,(H,30,34).

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

6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[2-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)ethoxy]-6-methoxyquinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 46175197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).