4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one

C29H30N2O5 — CID 157100110

About 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one

4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one (PubChem CID 157100110) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one
• PubChem CID: 157100110
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one
• SMILES: COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ccnc2cc1OCCCC(=O)N1CC2(COC2)C1
• InChI: InChI=1S/C29H30N2O5/c1-19-10-20-5-6-22(12-21(20)11-19)36-25-7-8-30-24-14-27(26(33-2)13-23(24)25)35-9-3-4-28(32)31-15-29(16-31)17-34-18-29/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3
• InChIKey: VEGMYGIZROMJOH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one?

The IUPAC name of 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one (CID 157100110) is 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one.

What is the SMILES notation for 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one?

The canonical SMILES for 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one is COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ccnc2cc1OCCCC(=O)N1CC2(COC2)C1.

What is the InChIKey of 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one?

The InChIKey is VEGMYGIZROMJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19-10-20-5-6-22(12-21(20)11-19)36-25-7-8-30-24-14-27(26(33-2)13-23(24)25)35-9-3-4-28(32)31-15-29(16-31)17-34-18-29/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3.

What are the key properties of 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one?

4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one has a molecular weight of 486.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinolin-7-yl]oxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)butan-1-one is sourced from PubChem (CID 157100110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).