1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C32H30N4O5 — CID 166086372

About 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166086372) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086372
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cc6ccccc6o5)ccc4OC)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H30N4O5/c1-4-31(37)36-13-11-22(12-14-36)40-30-17-23-24(18-29(30)39-3)33-19-34-32(23)35-25-15-21(9-10-27(25)38-2)28-16-20-7-5-6-8-26(20)41-28/h4-10,15-19,22H,1,11-14H2,2-3H3,(H,33,34,35)
• InChIKey: CIPYMPBTYBXBRI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 98.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.36
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-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166086372) is 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cc6ccccc6o5)ccc4OC)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is CIPYMPBTYBXBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-4-31(37)36-13-11-22(12-14-36)40-30-17-23-24(18-29(30)39-3)33-19-34-32(23)35-25-15-21(9-10-27(25)38-2)28-16-20-7-5-6-8-26(20)41-28/h4-10,15-19,22H,1,11-14H2,2-3H3,(H,33,34,35).

What are the key properties of 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 550.62 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).