[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

C33H30N5O3S+ — CID 87101952

About [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (PubChem CID 87101952) has the molecular formula C33H30N5O3S+ and a molecular weight of 576.70 g/mol. Its IUPAC name is [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
• PubChem CID: 87101952
• Molecular Formula: C33H30N5O3S+
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.21
• IUPAC Name: [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2CC(C3=C4C=NC=C[N+]4(N)C(c4ccc5ccc(-c6ccccc6)nc5c4)=N3)C2)cc1
• InChI: InChI=1S/C33H30N5O3S/c1-22-7-12-28(13-8-22)42(39,40)41-21-23-17-27(18-23)32-31-20-35-15-16-38(31,34)33(37-32)26-10-9-25-11-14-29(36-30(25)19-26)24-5-3-2-4-6-24/h2-16,19-20,23,27H,17-18,21,34H2,1H3/q+1
• InChIKey: OMGWYDACJICBHJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (CID 87101952) is [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(C3=C4C=NC=C[N+]4(N)C(c4ccc5ccc(-c6ccccc6)nc5c4)=N3)C2)cc1.

What is the InChIKey of [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?

The InChIKey is OMGWYDACJICBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N5O3S/c1-22-7-12-28(13-8-22)42(39,40)41-21-23-17-27(18-23)32-31-20-35-15-16-38(31,34)33(37-32)26-10-9-25-11-14-29(36-30(25)19-26)24-5-3-2-4-6-24/h2-16,19-20,23,27H,17-18,21,34H2,1H3/q+1.

What are the key properties of [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?

[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate has a molecular weight of 576.70 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87101952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).