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

C31H29N3O2 — CID 135364681

IUPAC[8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCC(=O)Oc1c(Cc2ccc(C(C)C)cc2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12
InChIInChI=1S/C31H29N3O2/c1-21(2)25-16-14-24(15-17-25)19-28-31(36-22(3)35)34-20-29(26-12-8-5-9-13-26)32-27(30(34)33-28)18-23-10-6-4-7-11-23/h4-17,20-21H,18-19H2,1-3H3
InChIKeyCSBDMQBYYDITEI-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.63
Rot. Bonds7

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

[8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate (PubChem CID 135364681) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate.

Molecular Properties

Compound Name[8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
PubChem CID135364681
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name[8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCC(=O)Oc1c(Cc2ccc(C(C)C)cc2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12
InChIInChI=1S/C31H29N3O2/c1-21(2)25-16-14-24(15-17-25)19-28-31(36-22(3)35)34-20-29(26-12-8-5-9-13-26)32-27(30(34)33-28)18-23-10-6-4-7-11-23/h4-17,20-21H,18-19H2,1-3H3
InChIKeyCSBDMQBYYDITEI-UHFFFAOYSA-N
XLogP6.63
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
The IUPAC name of [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate (CID 135364681) is [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate.
What is the SMILES notation for [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
The canonical SMILES for [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate is CC(=O)Oc1c(Cc2ccc(C(C)C)cc2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12.
What is the InChIKey of [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
The InChIKey is CSBDMQBYYDITEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-21(2)25-16-14-24(15-17-25)19-28-31(36-22(3)35)34-20-29(26-12-8-5-9-13-26)32-27(30(34)33-28)18-23-10-6-4-7-11-23/h4-17,20-21H,18-19H2,1-3H3.
What are the key properties of [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
[8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate has a molecular weight of 475.59 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate is sourced from PubChem (CID 135364681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).