1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H24N4O2 — CID 135338045

About 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135338045) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 135338045
• Molecular Formula: C26H24N4O2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2cnccn12
• InChI: InChI=1S/C26H24N4O2/c1-3-24(31)29-14-5-8-22(29)26-28-25(23-17-27-13-15-30(23)26)19-9-11-20(12-10-19)32-21-7-4-6-18(2)16-21/h3-4,6-7,9-13,15-17,22H,1,5,8,14H2,2H3/t22-/m0/s1
• InChIKey: NMPMNTXOSOSTEY-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135338045) is 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2cnccn12.

What is the InChIKey of 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is NMPMNTXOSOSTEY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-3-24(31)29-14-5-8-22(29)26-28-25(23-17-27-13-15-30(23)26)19-9-11-20(12-10-19)32-21-7-4-6-18(2)16-21/h3-4,6-7,9-13,15-17,22H,1,5,8,14H2,2H3/t22-/m0/s1.

What are the key properties of 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.35, 5 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-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135338045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).