6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide

C31H31N3O5 — CID 91465554

About 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide

6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide (PubChem CID 91465554) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide
• PubChem CID: 91465554
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide
• SMILES: COc1cc2c(OCc3ccc4c(C(N)=O)cccc4c3)ccnc2cc1OCCCN1CC(=O)C2(CC2)C1
• InChI: InChI=1S/C31H31N3O5/c1-37-27-15-24-25(16-28(27)38-13-3-12-34-17-29(35)31(19-34)9-10-31)33-11-8-26(24)39-18-20-6-7-22-21(14-20)4-2-5-23(22)30(32)36/h2,4-8,11,14-16H,3,9-10,12-13,17-19H2,1H3,(H2,32,36)
• InChIKey: OWRIXQXRYFAWRI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide?

The IUPAC name of 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide (CID 91465554) is 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide.

What is the SMILES notation for 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide?

The canonical SMILES for 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide is COc1cc2c(OCc3ccc4c(C(N)=O)cccc4c3)ccnc2cc1OCCCN1CC(=O)C2(CC2)C1.

What is the InChIKey of 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide?

The InChIKey is OWRIXQXRYFAWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-37-27-15-24-25(16-28(27)38-13-3-12-34-17-29(35)31(19-34)9-10-31)33-11-8-26(24)39-18-20-6-7-22-21(14-20)4-2-5-23(22)30(32)36/h2,4-8,11,14-16H,3,9-10,12-13,17-19H2,1H3,(H2,32,36).

What are the key properties of 6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide?

6-[[6-methoxy-7-[3-(7-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.51, 10 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-oxo-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxymethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 91465554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).