4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

C30H33N3O5 — CID 157082429

About 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (PubChem CID 157082429) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• PubChem CID: 157082429
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• SMILES: COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
• InChI: InChI=1S/C30H33N3O5/c1-20-12-21-5-6-23(14-22(21)13-20)38-29-24-15-26(35-2)27(16-25(24)31-19-32-29)37-11-3-4-28(34)33-9-7-30(8-10-33)17-36-18-30/h5-6,13-16,19H,3-4,7-12,17-18H2,1-2H3
• InChIKey: GNVVPIQLEVSJRY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 83.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
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 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The IUPAC name of 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (CID 157082429) is 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

What is the SMILES notation for 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The canonical SMILES for 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.

What is the InChIKey of 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The InChIKey is GNVVPIQLEVSJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-20-12-21-5-6-23(14-22(21)13-20)38-29-24-15-26(35-2)27(16-25(24)31-19-32-29)37-11-3-4-28(34)33-9-7-30(8-10-33)17-36-18-30/h5-6,13-16,19H,3-4,7-12,17-18H2,1-2H3.

What are the key properties of 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one has a molecular weight of 515.61 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is sourced from PubChem (CID 157082429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).