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

C24H25IN4O3 — CID 167487594

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

1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 167487594) has the molecular formula C24H25IN4O3 and a molecular weight of 544.39 g/mol. Its IUPAC name is 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167487594
• Molecular Formula: C24H25IN4O3
• Molecular Weight: 544.39 g/mol
• Exact Mass: 544.10
• IUPAC Name: 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(NCc4cccc(I)c4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C24H25IN4O3/c1-3-23(30)29-9-7-18(8-10-29)32-22-12-19-20(13-21(22)31-2)27-15-28-24(19)26-14-16-5-4-6-17(25)11-16/h3-6,11-13,15,18H,1,7-10,14H2,2H3,(H,26,27,28)
• InChIKey: IRBRLMVVTAIBTK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 167487594) is 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(NCc4cccc(I)c4)ncnc3cc2OC)CC1.

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

The InChIKey is IRBRLMVVTAIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN4O3/c1-3-23(30)29-9-7-18(8-10-29)32-22-12-19-20(13-21(22)31-2)27-15-28-24(19)26-14-16-5-4-6-17(25)11-16/h3-6,11-13,15,18H,1,7-10,14H2,2H3,(H,26,27,28).

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

1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 544.39 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).