1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C24H26N4O4 — CID 155243048

About 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155243048) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155243048
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C24H26N4O4/c1-3-23(30)28-9-7-18(8-10-28)32-22-12-19-20(13-21(22)31-2)25-15-26-24(19)27-17-6-4-5-16(11-17)14-29/h3-6,11-13,15,18,29H,1,7-10,14H2,2H3,(H,25,26,27)
• InChIKey: JFKBMRPEGXZGJS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155243048) is 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is JFKBMRPEGXZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-23(30)28-9-7-18(8-10-28)32-22-12-19-20(13-21(22)31-2)25-15-26-24(19)27-17-6-4-5-16(11-17)14-29/h3-6,11-13,15,18,29H,1,7-10,14H2,2H3,(H,25,26,27).

What are the key properties of 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 434.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155243048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).