4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde

C29H34F2N4O4 — CID 59587264

About 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587264) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587264
• Molecular Formula: C29H34F2N4O4
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(n2c(=O)n(Cc3cccc(N4CCCCC4)c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
• InChI: InChI=1S/C29H34F2N4O4/c30-17-25(18-31)39-24-7-8-27-26(16-24)28(37)34(29(38)35(27)22-9-13-32(20-36)14-10-22)19-21-5-4-6-23(15-21)33-11-2-1-3-12-33/h4-8,15-16,20,22,25H,1-3,9-14,17-19H2
• InChIKey: ROKAZFJHFPOALE-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 76.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587264) is 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)n(Cc3cccc(N4CCCCC4)c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is ROKAZFJHFPOALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c30-17-25(18-31)39-24-7-8-27-26(16-24)28(37)34(29(38)35(27)22-9-13-32(20-36)14-10-22)19-21-5-4-6-23(15-21)33-11-2-1-3-12-33/h4-8,15-16,20,22,25H,1-3,9-14,17-19H2.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 540.61 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(3-piperidin-1-ylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).