1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C28H26N4O3 — CID 135337772

IUPAC1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCCC1c1nc(-c2ccc(Oc3cccc(OC)c3)cc2)c2cnccn12
InChIInChI=1S/C28H26N4O3/c1-3-7-26(33)31-16-5-4-10-24(31)28-30-27(25-19-29-15-17-32(25)28)20-11-13-21(14-12-20)35-23-9-6-8-22(18-23)34-2/h6,8-9,11-15,17-19,24H,4-5,10,16H2,1-2H3
InChIKeyBKKJIUUEKPPIIK-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.27
Rot. Bonds5

About 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 135337772) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID135337772
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCCC1c1nc(-c2ccc(Oc3cccc(OC)c3)cc2)c2cnccn12
InChIInChI=1S/C28H26N4O3/c1-3-7-26(33)31-16-5-4-10-24(31)28-30-27(25-19-29-15-17-32(25)28)20-11-13-21(14-12-20)35-23-9-6-8-22(18-23)34-2/h6,8-9,11-15,17-19,24H,4-5,10,16H2,1-2H3
InChIKeyBKKJIUUEKPPIIK-UHFFFAOYSA-N
XLogP5.27
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 135337772) is 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCCC1c1nc(-c2ccc(Oc3cccc(OC)c3)cc2)c2cnccn12.
What is the InChIKey of 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is BKKJIUUEKPPIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-3-7-26(33)31-16-5-4-10-24(31)28-30-27(25-19-29-15-17-32(25)28)20-11-13-21(14-12-20)35-23-9-6-8-22(18-23)34-2/h6,8-9,11-15,17-19,24H,4-5,10,16H2,1-2H3.
What are the key properties of 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 466.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).