[6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate

C33H29N3O7 — CID 58960213

About [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate

[6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate (PubChem CID 58960213) has the molecular formula C33H29N3O7 and a molecular weight of 579.61 g/mol. Its IUPAC name is [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate.

Molecular Properties

• Compound Name: [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate
• PubChem CID: 58960213
• Molecular Formula: C33H29N3O7
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.20
• IUPAC Name: [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate
• SMILES: CC(=O)OCOc1c(Cc2ccc(OC(C)=O)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(OC(C)=O)cc3)cn12
• InChI: InChI=1S/C33H29N3O7/c1-21(37)40-20-41-33-30(18-25-9-13-27(14-10-25)42-22(2)38)35-32-29(17-24-7-5-4-6-8-24)34-31(19-36(32)33)26-11-15-28(16-12-26)43-23(3)39/h4-16,19H,17-18,20H2,1-3H3
• InChIKey: DUNJXZRCTQWBEE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 118.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate?

The IUPAC name of [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate (CID 58960213) is [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate.

What is the SMILES notation for [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate?

The canonical SMILES for [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate is CC(=O)OCOc1c(Cc2ccc(OC(C)=O)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(OC(C)=O)cc3)cn12.

What is the InChIKey of [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate?

The InChIKey is DUNJXZRCTQWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O7/c1-21(37)40-20-41-33-30(18-25-9-13-27(14-10-25)42-22(2)38)35-32-29(17-24-7-5-4-6-8-24)34-31(19-36(32)33)26-11-15-28(16-12-26)43-23(3)39/h4-16,19H,17-18,20H2,1-3H3.

What are the key properties of [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate?

[6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate has a molecular weight of 579.61 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate is sourced from PubChem (CID 58960213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).