1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C28H32N4O5 — CID 166086185

About 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166086185) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086185
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(C5CCCO5)ccc4OC)ncnc3cc2OC)CC1
• InChI: InChI=1S/C28H32N4O5/c1-4-27(33)32-11-9-19(10-12-32)37-26-15-20-21(16-25(26)35-3)29-17-30-28(20)31-22-14-18(7-8-24(22)34-2)23-6-5-13-36-23/h4,7-8,14-17,19,23H,1,5-6,9-13H2,2-3H3,(H,29,30,31)
• InChIKey: WKEWQMGHBCSJMU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.80
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-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166086185) is 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(C5CCCO5)ccc4OC)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is WKEWQMGHBCSJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-4-27(33)32-11-9-19(10-12-32)37-26-15-20-21(16-25(26)35-3)29-17-30-28(20)31-22-14-18(7-8-24(22)34-2)23-6-5-13-36-23/h4,7-8,14-17,19,23H,1,5-6,9-13H2,2-3H3,(H,29,30,31).

What are the key properties of 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 504.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).