2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione

C34H31N5O3 — CID 11376357

About 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione

2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione (PubChem CID 11376357) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione
• PubChem CID: 11376357
• Molecular Formula: C34H31N5O3
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.24
• IUPAC Name: 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione
• SMILES: Nc1nccn2c(C3CCC(CN4C(=O)c5ccccc5C4=O)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12
• InChI: InChI=1S/C34H31N5O3/c35-31-30-29(25-9-6-10-26(19-25)42-21-23-7-2-1-3-8-23)37-32(38(30)18-17-36-31)24-15-13-22(14-16-24)20-39-33(40)27-11-4-5-12-28(27)34(39)41/h1-12,17-19,22,24H,13-16,20-21H2,(H2,35,36)
• InChIKey: JJBAGCXUSFIYBT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione (CID 11376357) is 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione is Nc1nccn2c(C3CCC(CN4C(=O)c5ccccc5C4=O)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12.

What is the InChIKey of 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione?

The InChIKey is JJBAGCXUSFIYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3/c35-31-30-29(25-9-6-10-26(19-25)42-21-23-7-2-1-3-8-23)37-32(38(30)18-17-36-31)24-15-13-22(14-16-24)20-39-33(40)27-11-4-5-12-28(27)34(39)41/h1-12,17-19,22,24H,13-16,20-21H2,(H2,35,36).

What are the key properties of 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione?

2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione has a molecular weight of 557.65 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 11376357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).