ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

C27H28N4O3 — CID 140825201

IUPACethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H28N4O3/c1-2-33-27(32)20-8-6-7-19(17-20)26-30-23(24-25(28)29-15-16-31(24)26)18-11-13-22(14-12-18)34-21-9-4-3-5-10-21/h3-5,9-16,19-20H,2,6-8,17H2,1H3,(H2,28,29)
InChIKeyKJNSRFQEMNKYOT-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.61
Rot. Bonds6

About ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (PubChem CID 140825201) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
PubChem CID140825201
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nameethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H28N4O3/c1-2-33-27(32)20-8-6-7-19(17-20)26-30-23(24-25(28)29-15-16-31(24)26)18-11-13-22(14-12-18)34-21-9-4-3-5-10-21/h3-5,9-16,19-20H,2,6-8,17H2,1H3,(H2,28,29)
InChIKeyKJNSRFQEMNKYOT-UHFFFAOYSA-N
XLogP5.61
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (CID 140825201) is ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is KJNSRFQEMNKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-2-33-27(32)20-8-6-7-19(17-20)26-30-23(24-25(28)29-15-16-31(24)26)18-11-13-22(14-12-18)34-21-9-4-3-5-10-21/h3-5,9-16,19-20H,2,6-8,17H2,1H3,(H2,28,29).
What are the key properties of ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140825201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).