2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde

C34H29N5O3 — CID 174621237

About 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde

2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174621237) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 174621237
• Molecular Formula: C34H29N5O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde
• SMILES: Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(Cn5cc6ccccc6c5C(=O)C=O)c4)c3)c12
• InChI: InChI=1S/C34H29N5O3/c35-33-32-30(37-34(24-9-4-10-24)39(32)15-14-36-33)25-11-5-12-27(17-25)42-21-23-7-3-6-22(16-23)18-38-19-26-8-1-2-13-28(26)31(38)29(41)20-40/h1-3,5-8,11-17,19-20,24H,4,9-10,18,21H2,(H2,35,36)
• InChIKey: LKUQJCSPTHXOCI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 104.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde (CID 174621237) is 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde is Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(Cn5cc6ccccc6c5C(=O)C=O)c4)c3)c12.

What is the InChIKey of 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is LKUQJCSPTHXOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3/c35-33-32-30(37-34(24-9-4-10-24)39(32)15-14-36-33)25-11-5-12-27(17-25)42-21-23-7-3-6-22(16-23)18-38-19-26-8-1-2-13-28(26)31(38)29(41)20-40/h1-3,5-8,11-17,19-20,24H,4,9-10,18,21H2,(H2,35,36).

What are the key properties of 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde?

2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 555.64 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]methyl]isoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174621237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).