1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one

C30H30N4O5 — CID 166086267

About 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one

1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one (PubChem CID 166086267) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one
• PubChem CID: 166086267
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2(CC(Oc3cc4c(Nc5cc(-c6ccco6)ccc5OC)ncnc4cc3OC)C2)C1
• InChI: InChI=1S/C30H30N4O5/c1-4-28(35)34-10-9-30(17-34)15-20(16-30)39-27-13-21-22(14-26(27)37-3)31-18-32-29(21)33-23-12-19(7-8-25(23)36-2)24-6-5-11-38-24/h4-8,11-14,18,20H,1,9-10,15-17H2,2-3H3,(H,31,32,33)
• InChIKey: AEHAZKILJGOYLI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 98.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one (CID 166086267) is 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC(Oc3cc4c(Nc5cc(-c6ccco6)ccc5OC)ncnc4cc3OC)C2)C1.

What is the InChIKey of 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one?

The InChIKey is AEHAZKILJGOYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-4-28(35)34-10-9-30(17-34)15-20(16-30)39-27-13-21-22(14-26(27)37-3)31-18-32-29(21)33-23-12-19(7-8-25(23)36-2)24-6-5-11-38-24/h4-8,11-14,18,20H,1,9-10,15-17H2,2-3H3,(H,31,32,33).

What are the key properties of 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one?

1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one has a molecular weight of 526.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 166086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).