4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C30H36F2N4O6 — CID 59587269

About 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587269) has the molecular formula C30H36F2N4O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587269
• Molecular Formula: C30H36F2N4O6
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.26
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(n2c(=O)n(Cc3cccc(OCCN4CCOCC4)c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
• InChI: InChI=1S/C30H36F2N4O6/c31-18-26(19-32)42-25-4-5-28-27(17-25)29(38)35(30(39)36(28)23-6-8-34(21-37)9-7-23)20-22-2-1-3-24(16-22)41-15-12-33-10-13-40-14-11-33/h1-5,16-17,21,23,26H,6-15,18-20H2
• InChIKey: RPGJXNNXHRXDHE-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 95.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587269) is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)n(Cc3cccc(OCCN4CCOCC4)c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is RPGJXNNXHRXDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O6/c31-18-26(19-32)42-25-4-5-28-27(17-25)29(38)35(30(39)36(28)23-6-8-34(21-37)9-7-23)20-22-2-1-3-24(16-22)41-15-12-33-10-13-40-14-11-33/h1-5,16-17,21,23,26H,6-15,18-20H2.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 586.64 g/mol, XLogP of 2.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).