1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

C28H28N4O2 — CID 135337614

About 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135337614) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 135337614
• Molecular Formula: C28H28N4O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2c(C)nccn12
• InChI: InChI=1S/C28H28N4O2/c1-4-25(33)31-16-6-5-10-24(31)28-30-26(27-20(3)29-15-17-32(27)28)21-11-13-22(14-12-21)34-23-9-7-8-19(2)18-23/h4,7-9,11-15,17-18,24H,1,5-6,10,16H2,2-3H3/t24-/m0/s1
• InChIKey: XEZCIZQOCGMSEV-DEOSSOPVSA-N
• XLogP: 6.05
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	6.05
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-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 135337614) is 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2c(C)nccn12.

What is the InChIKey of 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XEZCIZQOCGMSEV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-4-25(33)31-16-6-5-10-24(31)28-30-26(27-20(3)29-15-17-32(27)28)21-11-13-22(14-12-21)34-23-9-7-8-19(2)18-23/h4,7-9,11-15,17-18,24H,1,5-6,10,16H2,2-3H3/t24-/m0/s1.

What are the key properties of 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.56 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[8-methyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).