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

C31H33N3O5 — CID 46175352

About 6-[6-methoxy-7-[3-(7-methylidene-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-methylidene-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 46175352) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 6-[6-methoxy-7-[3-(7-methylidene-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-methylidene-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• PubChem CID: 46175352
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 6-[6-methoxy-7-[3-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• SMILES: C=C1CN(CCCOc2cc3nccc(Oc4ccc5c(C(=O)NC)c(C)oc5c4)c3cc2OC)CC12CC2
• InChI: InChI=1S/C31H33N3O5/c1-19-17-34(18-31(19)9-10-31)12-5-13-37-28-16-24-23(15-27(28)36-4)25(8-11-33-24)39-21-6-7-22-26(14-21)38-20(2)29(22)30(35)32-3/h6-8,11,14-16H,1,5,9-10,12-13,17-18H2,2-4H3,(H,32,35)
• InChIKey: XVPDCRMRVYFJNE-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-methoxy-7-[3-(7-methylidene-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-methylidene-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 46175352) is 6-[6-methoxy-7-[3-(7-methylidene-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-methylidene-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-methylidene-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is C=C1CN(CCCOc2cc3nccc(Oc4ccc5c(C(=O)NC)c(C)oc5c4)c3cc2OC)CC12CC2.

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

The InChIKey is XVPDCRMRVYFJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-19-17-34(18-31(19)9-10-31)12-5-13-37-28-16-24-23(15-27(28)36-4)25(8-11-33-24)39-21-6-7-22-26(14-21)38-20(2)29(22)30(35)32-3/h6-8,11,14-16H,1,5,9-10,12-13,17-18H2,2-4H3,(H,32,35).

What are the key properties of 6-[6-methoxy-7-[3-(7-methylidene-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-methylidene-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-methoxy-7-[3-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 46175352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).