4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide

C29H32N7O3+ — CID 90186229

About 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide

4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide (PubChem CID 90186229) has the molecular formula C29H32N7O3+ and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide
• PubChem CID: 90186229
• Molecular Formula: C29H32N7O3+
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.26
• IUPAC Name: 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide
• SMILES: COC/C=C/C(=O)N1CCCC[C@H]1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2C)=N1
• InChI: InChI=1S/C29H31N7O3/c1-20-18-21(29(38)33-25-9-3-5-13-32-25)11-12-22(20)28-34-27(24-19-31-14-16-36(24,28)30)23-8-4-6-15-35(23)26(37)10-7-17-39-2/h3,5,7,9-14,16,18-19,23H,4,6,8,15,17,30H2,1-2H3/p+1/b10-7+/t23-,36?/m0/s1
• InChIKey: KRIOIUZMBHEEDI-GCSVJUECSA-O
• XLogP: 3.44
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide (CID 90186229) is 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide is COC/C=C/C(=O)N1CCCC[C@H]1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2C)=N1.

What is the InChIKey of 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide?

The InChIKey is KRIOIUZMBHEEDI-GCSVJUECSA-O. The full InChI is InChI=1S/C29H31N7O3/c1-20-18-21(29(38)33-25-9-3-5-13-32-25)11-12-22(20)28-34-27(24-19-31-14-16-36(24,28)30)23-8-4-6-15-35(23)26(37)10-7-17-39-2/h3,5,7,9-14,16,18-19,23H,4,6,8,15,17,30H2,1-2H3/p+1/b10-7+/t23-,36?/m0/s1.

What are the key properties of 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide?

4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide has a molecular weight of 526.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 90186229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).