[8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate

C29H27N3O3 — CID 135368183

IUPAC[8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCCc1oc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2OC(C)=O)cc1C
InChIInChI=1S/C29H27N3O3/c1-4-27-19(2)15-23(35-27)17-25-29(34-20(3)33)32-18-26(22-13-9-6-10-14-22)30-24(28(32)31-25)16-21-11-7-5-8-12-21/h5-15,18H,4,16-17H2,1-3H3
InChIKeyWQGSLPGNAAEMSA-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.97
Rot. Bonds7

About [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate

[8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate (PubChem CID 135368183) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate.

Molecular Properties

Compound Name[8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
PubChem CID135368183
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name[8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCCc1oc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2OC(C)=O)cc1C
InChIInChI=1S/C29H27N3O3/c1-4-27-19(2)15-23(35-27)17-25-29(34-20(3)33)32-18-26(22-13-9-6-10-14-22)30-24(28(32)31-25)16-21-11-7-5-8-12-21/h5-15,18H,4,16-17H2,1-3H3
InChIKeyWQGSLPGNAAEMSA-UHFFFAOYSA-N
XLogP5.97
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
The IUPAC name of [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate (CID 135368183) is [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate.
What is the SMILES notation for [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
The canonical SMILES for [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate is CCc1oc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2OC(C)=O)cc1C.
What is the InChIKey of [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
The InChIKey is WQGSLPGNAAEMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-4-27-19(2)15-23(35-27)17-25-29(34-20(3)33)32-18-26(22-13-9-6-10-14-22)30-24(28(32)31-25)16-21-11-7-5-8-12-21/h5-15,18H,4,16-17H2,1-3H3.
What are the key properties of [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
[8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate has a molecular weight of 465.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate is sourced from PubChem (CID 135368183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).