[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate

C32H31N3O4 — CID 58960216

IUPAC[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12
InChIInChI=1S/C32H31N3O4/c1-32(2,3)31(37)39-21-38-30-27(19-23-12-8-5-9-13-23)34-29-26(18-22-10-6-4-7-11-22)33-28(20-35(29)30)24-14-16-25(36)17-15-24/h4-17,20,36H,18-19,21H2,1-3H3
InChIKeyNDTHZLCMGGNKCM-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.21
Rot. Bonds8

About [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate

[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 58960216) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID58960216
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12
InChIInChI=1S/C32H31N3O4/c1-32(2,3)31(37)39-21-38-30-27(19-23-12-8-5-9-13-23)34-29-26(18-22-10-6-4-7-11-22)33-28(20-35(29)30)24-14-16-25(36)17-15-24/h4-17,20,36H,18-19,21H2,1-3H3
InChIKeyNDTHZLCMGGNKCM-UHFFFAOYSA-N
XLogP6.21
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 58960216) is [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12.
What is the InChIKey of [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is NDTHZLCMGGNKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-32(2,3)31(37)39-21-38-30-27(19-23-12-8-5-9-13-23)34-29-26(18-22-10-6-4-7-11-22)33-28(20-35(29)30)24-14-16-25(36)17-15-24/h4-17,20,36H,18-19,21H2,1-3H3.
What are the key properties of [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate?
[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 521.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58960216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).