[4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate

C41H45N3O5 — CID 145483223

IUPAC[4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(OC(C)=O)cc4)cn3c2CC(=O)CC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C41H45N3O5/c1-27(45)48-33-17-13-30(14-18-33)21-35-38(23-32(47)24-41(6,7)26-40(3,4)5)44-25-37(31-15-19-34(20-16-31)49-28(2)46)42-36(39(44)43-35)22-29-11-9-8-10-12-29/h8-20,25H,21-24,26H2,1-7H3
InChIKeyDQFPAHCYIACEHC-UHFFFAOYSA-N
MW659.83 g/mol
LogP8.39
Rot. Bonds12

About [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate

[4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate (PubChem CID 145483223) has the molecular formula C41H45N3O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate
PubChem CID145483223
Molecular FormulaC41H45N3O5
Molecular Weight659.83 g/mol
Exact Mass659.34
IUPAC Name[4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(OC(C)=O)cc4)cn3c2CC(=O)CC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C41H45N3O5/c1-27(45)48-33-17-13-30(14-18-33)21-35-38(23-32(47)24-41(6,7)26-40(3,4)5)44-25-37(31-15-19-34(20-16-31)49-28(2)46)42-36(39(44)43-35)22-29-11-9-8-10-12-29/h8-20,25H,21-24,26H2,1-7H3
InChIKeyDQFPAHCYIACEHC-UHFFFAOYSA-N
XLogP8.39
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate (CID 145483223) is [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(OC(C)=O)cc4)cn3c2CC(=O)CC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
The InChIKey is DQFPAHCYIACEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O5/c1-27(45)48-33-17-13-30(14-18-33)21-35-38(23-32(47)24-41(6,7)26-40(3,4)5)44-25-37(31-15-19-34(20-16-31)49-28(2)46)42-36(39(44)43-35)22-29-11-9-8-10-12-29/h8-20,25H,21-24,26H2,1-7H3.
What are the key properties of [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
[4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate has a molecular weight of 659.83 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(4-acetyloxyphenyl)-8-benzyl-3-(4,4,6,6-tetramethyl-2-oxoheptyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate is sourced from PubChem (CID 145483223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).