[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C23H24IN5O5 — CID 66773512

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 66773512) has the molecular formula C23H24IN5O5 and a molecular weight of 577.38 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

• Compound Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
• PubChem CID: 66773512
• Molecular Formula: C23H24IN5O5
• Molecular Weight: 577.38 g/mol
• Exact Mass: 577.08
• IUPAC Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
• SMILES: COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3I)nc(N)c2cc1OC
• InChI: InChI=1S/C23H24IN5O5/c1-31-17-9-13-14(10-18(17)32-2)26-23(27-21(13)25)29-8-7-28(11-20(29)24)22(30)19-12-33-15-5-3-4-6-16(15)34-19/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3,(H2,25,26,27)
• InChIKey: LHJXGQPFVQEALF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.38
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 66773512) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3I)nc(N)c2cc1OC.

What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

The InChIKey is LHJXGQPFVQEALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN5O5/c1-31-17-9-13-14(10-18(17)32-2)26-23(27-21(13)25)29-8-7-28(11-20(29)24)22(30)19-12-33-15-5-3-4-6-16(15)34-19/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3,(H2,25,26,27).

What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 577.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 66773512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).