1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C26H22N4O2 — CID 130409222

IUPAC1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2cnccn12
InChIInChI=1S/C26H22N4O2/c1-2-7-24(31)29-16-6-10-22(29)26-28-25(23-18-27-15-17-30(23)26)19-11-13-21(14-12-19)32-20-8-4-3-5-9-20/h3-5,8-9,11-15,17-18,22H,6,10,16H2,1H3/t22-/m0/s1
InChIKeyOOONCSZBBCTDLH-QFIPXVFZSA-N
MW422.49 g/mol
LogP4.88
Rot. Bonds4

About 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 130409222) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID130409222
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2cnccn12
InChIInChI=1S/C26H22N4O2/c1-2-7-24(31)29-16-6-10-22(29)26-28-25(23-18-27-15-17-30(23)26)19-11-13-21(14-12-19)32-20-8-4-3-5-9-20/h3-5,8-9,11-15,17-18,22H,6,10,16H2,1H3/t22-/m0/s1
InChIKeyOOONCSZBBCTDLH-QFIPXVFZSA-N
XLogP4.88
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 130409222) is 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is OOONCSZBBCTDLH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-7-24(31)29-16-6-10-22(29)26-28-25(23-18-27-15-17-30(23)26)19-11-13-21(14-12-19)32-20-8-4-3-5-9-20/h3-5,8-9,11-15,17-18,22H,6,10,16H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 130409222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).