1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one

C28H26N4O2 — CID 134264899

About 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 134264899) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 134264899
• Molecular Formula: C28H26N4O2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.21
• IUPAC Name: 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(c2cc(-c3ccc(Oc4ccccc4)cc3)cc3c(N)ncnc23)C1
• InChI: InChI=1S/C28H26N4O2/c1-2-26(33)32-14-6-7-20(17-32)24-15-21(16-25-27(24)30-18-31-28(25)29)19-10-12-23(13-11-19)34-22-8-4-3-5-9-22/h2-5,8-13,15-16,18,20H,1,6-7,14,17H2,(H2,29,30,31)
• InChIKey: ONAQEERZRFHNEM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one (CID 134264899) is 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2cc(-c3ccc(Oc4ccccc4)cc3)cc3c(N)ncnc23)C1.

What is the InChIKey of 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ONAQEERZRFHNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-2-26(33)32-14-6-7-20(17-32)24-15-21(16-25-27(24)30-18-31-28(25)29)19-10-12-23(13-11-19)34-22-8-4-3-5-9-22/h2-5,8-13,15-16,18,20H,1,6-7,14,17H2,(H2,29,30,31).

What are the key properties of 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 450.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134264899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).